1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

C101H117F4N23O12 — CID 157144816

IUPAC1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
SMILESC#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3CCCCC3)cc2)CC1F
InChIInChI=1S/C29H36FN5O2.C25H29FN6O4.C25H29FN6O3.C22H23FN6O3/c30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23;1-36-24(35)29-23-19(22(28)34)14-32(30-23)25(8-10-27)9-11-31(15-21(25)26)13-16-6-7-18(20(33)12-16)17-4-2-3-5-17;1-35-24(34)29-23-20(22(28)33)15-32(30-23)25(10-12-27)11-13-31(16-21(25)26)14-17-6-8-19(9-7-17)18-4-2-3-5-18;1-3-15-4-6-16(7-5-15)12-28-11-9-22(8-10-24,18(23)14-28)29-13-17(19(25)30)20(27-29)26-21(31)32-2/h6-9,18,21,23,27H,1-5,10-13,15-17,19H2,(H2,32,37);4,6-7,12,14,21,33H,2-3,5,8-9,11,13,15H2,1H3,(H2,28,34)(H,29,30,35);4,6-9,15,21H,2-3,5,10-11,13-14,16H2,1H3,(H2,28,33)(H,29,30,34);1,4-7,13,18H,8-9,11-12,14H2,2H3,(H2,25,30)(H,26,27,31)
InChIKeyAKOWNRWMCVJPIR-UHFFFAOYSA-N
MW1921.19 g/mol
LogP13.27
Rot. Bonds29

About 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate

1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 157144816) has the molecular formula C101H117F4N23O12 and a molecular weight of 1921.19 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
PubChem CID157144816
Molecular FormulaC101H117F4N23O12
Molecular Weight1921.19 g/mol
Exact Mass1919.92
IUPAC Name1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate
SMILESC#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3CCCCC3)cc2)CC1F
InChIInChI=1S/C29H36FN5O2.C25H29FN6O4.C25H29FN6O3.C22H23FN6O3/c30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23;1-36-24(35)29-23-19(22(28)34)14-32(30-23)25(8-10-27)9-11-31(15-21(25)26)13-16-6-7-18(20(33)12-16)17-4-2-3-5-17;1-35-24(34)29-23-20(22(28)33)15-32(30-23)25(10-12-27)11-13-31(16-21(25)26)14-17-6-8-19(9-7-17)18-4-2-3-5-18;1-3-15-4-6-16(7-5-15)12-28-11-9-22(8-10-24,18(23)14-28)29-13-17(19(25)30)20(27-29)26-21(31)32-2/h6-9,18,21,23,27H,1-5,10-13,15-17,19H2,(H2,32,37);4,6-7,12,14,21,33H,2-3,5,8-9,11,13,15H2,1H3,(H2,28,34)(H,29,30,35);4,6-9,15,21H,2-3,5,10-11,13-14,16H2,1H3,(H2,28,33)(H,29,30,34);1,4-7,13,18H,8-9,11-12,14H2,2H3,(H2,25,30)(H,26,27,31)
InChIKeyAKOWNRWMCVJPIR-UHFFFAOYSA-N
XLogP13.27
TPSA504.05 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001921.19
LogP ≤ 513.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate (CID 157144816) is 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is C#Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)OC)n3)C(F)C2)cc1.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)c(O)c3)CC2F)cc1C(N)=O.COC(=O)Nc1nn(C2(CC#N)CCN(Cc3ccc(C4=CCCC4)cc3)CC2F)cc1C(N)=O.N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCN(Cc2ccc(C3CCCCC3)cc2)CC1F.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?
The InChIKey is AKOWNRWMCVJPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2.C25H29FN6O4.C25H29FN6O3.C22H23FN6O3/c30-27-19-34(17-20-6-8-22(9-7-20)21-4-2-1-3-5-21)15-13-29(27,12-14-31)35-18-24(28(32)37)25(33-35)16-26(36)23-10-11-23;1-36-24(35)29-23-19(22(28)34)14-32(30-23)25(8-10-27)9-11-31(15-21(25)26)13-16-6-7-18(20(33)12-16)17-4-2-3-5-17;1-35-24(34)29-23-20(22(28)33)15-32(30-23)25(10-12-27)11-13-31(16-21(25)26)14-17-6-8-19(9-7-17)18-4-2-3-5-18;1-3-15-4-6-16(7-5-15)12-28-11-9-22(8-10-24,18(23)14-28)29-13-17(19(25)30)20(27-29)26-21(31)32-2/h6-9,18,21,23,27H,1-5,10-13,15-17,19H2,(H2,32,37);4,6-7,12,14,21,33H,2-3,5,8-9,11,13,15H2,1H3,(H2,28,34)(H,29,30,35);4,6-9,15,21H,2-3,5,10-11,13-14,16H2,1H3,(H2,28,33)(H,29,30,34);1,4-7,13,18H,8-9,11-12,14H2,2H3,(H2,25,30)(H,26,27,31).
What are the key properties of 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate?
1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 1921.19 g/mol, XLogP of 13.27, 29 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(4-cyclohexylphenyl)methyl]-3-fluoropiperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[[4-(cyclopenten-1-yl)phenyl]methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate;methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(4-ethynylphenyl)methyl]-3-fluoropiperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 157144816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).