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)

C107H141F9N30O13 — CID 159515684

IUPACbis(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)
SMILESCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.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.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1
InChIInChI=1S/C27H31F3N6O3.2C21H27F3N6O3.2C19H28N6O2/c28-27(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;2*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;2*1-4-24(3)14-7-9-19(10-8-14,12-21-2)25-11-15(16(20)26)17(23-25)22-18(27)13-5-6-13/h1-5,14,19-20H,6-12,15-17H2,(H2,32,37)(H,33,34,38);2*10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32);2*11,13-14H,4-10,12H2,1,3H3,(H2,20,26)(H,22,23,27)
InChIKeyMBDXFOBLZHIXRT-UHFFFAOYSA-N
MW2226.48 g/mol
LogP11.68
Rot. Bonds37

About 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)

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) (PubChem CID 159515684) has the molecular formula C107H141F9N30O13 and a molecular weight of 2226.48 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID159515684
Molecular FormulaC107H141F9N30O13
Molecular Weight2226.48 g/mol
Exact Mass2225.12
IUPAC Namebis(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)
SMILESCOC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.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.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1
InChIInChI=1S/C27H31F3N6O3.2C21H27F3N6O3.2C19H28N6O2/c28-27(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;2*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;2*1-4-24(3)14-7-9-19(10-8-14,12-21-2)25-11-15(16(20)26)17(23-25)22-18(27)13-5-6-13/h1-5,14,19-20H,6-12,15-17H2,(H2,32,37)(H,33,34,38);2*10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32);2*11,13-14H,4-10,12H2,1,3H3,(H2,20,26)(H,22,23,27)
InChIKeyMBDXFOBLZHIXRT-UHFFFAOYSA-N
XLogP11.68
TPSA574.03 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds37
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002226.48
LogP ≤ 511.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.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.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.
What is the InChIKey of 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)?
The InChIKey is MBDXFOBLZHIXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3.2C21H27F3N6O3.2C19H28N6O2/c28-27(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;2*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;2*1-4-24(3)14-7-9-19(10-8-14,12-21-2)25-11-15(16(20)26)17(23-25)22-18(27)13-5-6-13/h1-5,14,19-20H,6-12,15-17H2,(H2,32,37)(H,33,34,38);2*10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32);2*11,13-14H,4-10,12H2,1,3H3,(H2,20,26)(H,22,23,27).
What are the key properties of 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)?
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) has a molecular weight of 2226.48 g/mol, XLogP of 11.68, 37 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159515684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).