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)

C75H89F9N18O9 — CID 161119481

IUPAC1-[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)
SMILESCOC1(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(OCc3ccccc3)(C(F)(F)F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OCc3ccccc3)(C(F)(F)F)C2)CC1
InChIInChI=1S/2C27H31F3N6O3.C21H27F3N6O3/c2*28-27(29,30)26(39-15-18-4-2-1-3-5-18)16-35(17-26)20-8-10-25(11-9-20,12-13-31)36-14-21(22(32)37)23(34-36)33-24(38)19-6-7-19;1-33-20(21(22,23)24)11-29(12-20)14-4-6-19(7-5-14,8-9-25)30-10-15(16(26)31)17(28-30)27-18(32)13-2-3-13/h2*1-5,14,19-20H,6-12,15-17H2,(H2,32,37)(H,33,34,38);10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32)
InChIKeyUKTLJEMIEVWSAB-UHFFFAOYSA-N
MW1557.64 g/mol
LogP9.58
Rot. Bonds25

About 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)

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) (PubChem CID 161119481) has the molecular formula C75H89F9N18O9 and a molecular weight of 1557.64 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-[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)
PubChem CID161119481
Molecular FormulaC75H89F9N18O9
Molecular Weight1557.64 g/mol
Exact Mass1556.69
IUPAC Name1-[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)
SMILESCOC1(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(OCc3ccccc3)(C(F)(F)F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OCc3ccccc3)(C(F)(F)F)C2)CC1
InChIInChI=1S/2C27H31F3N6O3.C21H27F3N6O3/c2*28-27(29,30)26(39-15-18-4-2-1-3-5-18)16-35(17-26)20-8-10-25(11-9-20,12-13-31)36-14-21(22(32)37)23(34-36)33-24(38)19-6-7-19;1-33-20(21(22,23)24)11-29(12-20)14-4-6-19(7-5-14,8-9-25)30-10-15(16(26)31)17(28-30)27-18(32)13-2-3-13/h2*1-5,14,19-20H,6-12,15-17H2,(H2,32,37)(H,33,34,38);10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32)
InChIKeyUKTLJEMIEVWSAB-UHFFFAOYSA-N
XLogP9.58
TPSA378.81 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.64
LogP ≤ 59.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 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) with MolForge

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Related Compounds

1-[1-(Cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 132100746
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-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide);bis(3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]pyrazole-4-carboxamide);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 160007465
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-methoxy-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);3-(cyclopropanecarbonylamino)-1-[1-(isocyanomethyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 160838483
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COC1(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(OCc3ccccc3)(C(F)(F)F)C2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OCc3ccccc3)(C(F)(F)F)C2)CC1.
What is the InChIKey of 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)?
The InChIKey is UKTLJEMIEVWSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31F3N6O3.C21H27F3N6O3/c2*28-27(29,30)26(39-15-18-4-2-1-3-5-18)16-35(17-26)20-8-10-25(11-9-20,12-13-31)36-14-21(22(32)37)23(34-36)33-24(38)19-6-7-19;1-33-20(21(22,23)24)11-29(12-20)14-4-6-19(7-5-14,8-9-25)30-10-15(16(26)31)17(28-30)27-18(32)13-2-3-13/h2*1-5,14,19-20H,6-12,15-17H2,(H2,32,37)(H,33,34,38);10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32).
What are the key properties of 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)?
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) has a molecular weight of 1557.64 g/mol, XLogP of 9.58, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161119481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).