bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

C92H113F9N24O11 — CID 161313510

IUPACbis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESCCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.CCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(C(F)(F)F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1
InChIInChI=1S/C28H30N6O3.2C22H29F3N6O3.C20H25F3N6O2/c29-13-10-28(34-18-23(25(30)36)26(32-34)31-27(37)21-7-8-21)11-14-33(15-12-28)17-19-6-9-22(24(35)16-19)20-4-2-1-3-5-20;2*1-2-34-21(22(23,24)25)12-30(13-21)15-5-7-20(8-6-15,9-10-26)31-11-16(17(27)32)18(29-31)28-19(33)14-3-4-14;21-20(22,23)13-9-28(10-13)14-3-5-19(6-4-14,7-8-24)29-11-15(16(25)30)17(27-29)26-18(31)12-1-2-12/h1-6,9,16,18,21,35H,7-8,10-12,14-15,17H2,(H2,30,36)(H,31,32,37);2*11,14-15H,2-9,12-13H2,1H3,(H2,27,32)(H,28,29,33);11-14H,1-7,9-10H2,(H2,25,30)(H,26,27,31)
InChIKeyVJEWGGFYJODLFZ-UHFFFAOYSA-N
MW1902.05 g/mol
LogP11.05
Rot. Bonds30

About bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (PubChem CID 161313510) has the molecular formula C92H113F9N24O11 and a molecular weight of 1902.05 g/mol. Its IUPAC name is bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Namebis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
PubChem CID161313510
Molecular FormulaC92H113F9N24O11
Molecular Weight1902.05 g/mol
Exact Mass1900.89
IUPAC Namebis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESCCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.CCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(C(F)(F)F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1
InChIInChI=1S/C28H30N6O3.2C22H29F3N6O3.C20H25F3N6O2/c29-13-10-28(34-18-23(25(30)36)26(32-34)31-27(37)21-7-8-21)11-14-33(15-12-28)17-19-6-9-22(24(35)16-19)20-4-2-1-3-5-20;2*1-2-34-21(22(23,24)25)12-30(13-21)15-5-7-20(8-6-15,9-10-26)31-11-16(17(27)32)18(29-31)28-19(33)14-3-4-14;21-20(22,23)13-9-28(10-13)14-3-5-19(6-4-14,7-8-24)29-11-15(16(25)30)17(27-29)26-18(31)12-1-2-12/h1-6,9,16,18,21,35H,7-8,10-12,14-15,17H2,(H2,30,36)(H,31,32,37);2*11,14-15H,2-9,12-13H2,1H3,(H2,27,32)(H,28,29,33);11-14H,1-7,9-10H2,(H2,25,30)(H,26,27,31)
InChIKeyVJEWGGFYJODLFZ-UHFFFAOYSA-N
XLogP11.05
TPSA506.85 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001902.05
LogP ≤ 511.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide with MolForge

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Related Compounds

Bis(1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[1-(cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide)
CID 159515684
Bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide)
CID 160732698
1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 160888069
1-[1-(Cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide)
CID 161119481
Bis(1-[1-(cyanomethyl)-4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[1-(cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(1-[1-(cyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide)
CID 161205985
1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[7-(cyanomethyl)-2-oxaspiro[3.5]nonan-7-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-3-yl]carbamate
CID 161578561
1-[1-(Cyanomethyl)-4-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(1-[1-(cyanomethyl)-4-[3-propan-2-yloxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide)
CID 161989261
1-[1-(Cyanomethyl)-4-(3-fluoro-3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-hydroxy-3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-(3-phenylazetidin-1-yl)cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 157725801
1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
CID 159484781

Frequently Asked Questions

What is the IUPAC name of bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The IUPAC name of bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (CID 161313510) is bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.
What is the SMILES notation for bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The canonical SMILES for bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is CCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.CCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(C(F)(F)F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1.
What is the InChIKey of bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The InChIKey is VJEWGGFYJODLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3.2C22H29F3N6O3.C20H25F3N6O2/c29-13-10-28(34-18-23(25(30)36)26(32-34)31-27(37)21-7-8-21)11-14-33(15-12-28)17-19-6-9-22(24(35)16-19)20-4-2-1-3-5-20;2*1-2-34-21(22(23,24)25)12-30(13-21)15-5-7-20(8-6-15,9-10-26)31-11-16(17(27)32)18(29-31)28-19(33)14-3-4-14;21-20(22,23)13-9-28(10-13)14-3-5-19(6-4-14,7-8-24)29-11-15(16(25)30)17(27-29)26-18(31)12-1-2-12/h1-6,9,16,18,21,35H,7-8,10-12,14-15,17H2,(H2,30,36)(H,31,32,37);2*11,14-15H,2-9,12-13H2,1H3,(H2,27,32)(H,28,29,33);11-14H,1-7,9-10H2,(H2,25,30)(H,26,27,31).
What are the key properties of bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide has a molecular weight of 1902.05 g/mol, XLogP of 11.05, 30 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[1-(cyanomethyl)-4-[3-ethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 161313510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).