N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

C63H74FN13O5 — CID 145394962

IUPACN-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESC/C=C\C.CN(C)C(=O)c1ccccc1-c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1.N#CCC1(N/C=C(C(N)=O)\C(N)=N\C(=O)C2CC2)CCN(Cc2ccc(-c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C31H35N7O3.C28H31FN6O2.C4H8/c1-36(2)30(41)25-6-4-3-5-24(25)22-9-7-21(8-10-22)19-37-17-14-31(13-16-32,15-18-37)38-20-26(27(33)39)28(35-38)34-29(40)23-11-12-23;29-23-3-1-2-22(16-23)20-6-4-19(5-7-20)18-35-14-11-28(10-13-30,12-15-35)33-17-24(26(32)36)25(31)34-27(37)21-8-9-21;1-3-4-2/h3-10,20,23H,11-15,17-19H2,1-2H3,(H2,33,39)(H,34,35,40);1-7,16-17,21,33H,8-12,14-15,18H2,(H2,32,36)(H2,31,34,37);3-4H,1-2H3/b;24-17+;4-3-
InChIKeyBKRPPMBVVQOHOU-ABCOCJETSA-N
MW1112.37 g/mol
LogP8.18
Rot. Bonds18

About N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (PubChem CID 145394962) has the molecular formula C63H74FN13O5 and a molecular weight of 1112.37 g/mol. Its IUPAC name is N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
PubChem CID145394962
Molecular FormulaC63H74FN13O5
Molecular Weight1112.37 g/mol
Exact Mass1111.59
IUPAC NameN-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESC/C=C\C.CN(C)C(=O)c1ccccc1-c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1.N#CCC1(N/C=C(C(N)=O)\C(N)=N\C(=O)C2CC2)CCN(Cc2ccc(-c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C31H35N7O3.C28H31FN6O2.C4H8/c1-36(2)30(41)25-6-4-3-5-24(25)22-9-7-21(8-10-22)19-37-17-14-31(13-16-32,15-18-37)38-20-26(27(33)39)28(35-38)34-29(40)23-11-12-23;29-23-3-1-2-22(16-23)20-6-4-19(5-7-20)18-35-14-11-28(10-13-30,12-15-35)33-17-24(26(32)36)25(31)34-27(37)21-8-9-21;1-3-4-2/h3-10,20,23H,11-15,17-19H2,1-2H3,(H2,33,39)(H,34,35,40);1-7,16-17,21,33H,8-12,14-15,18H2,(H2,32,36)(H2,31,34,37);3-4H,1-2H3/b;24-17+;4-3-
InChIKeyBKRPPMBVVQOHOU-ABCOCJETSA-N
XLogP8.18
TPSA274.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.37
LogP ≤ 58.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
CID 132088378
1-[4-(Cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
CID 132088493
US11731943, Example 13
CID 132100608
US11731943, Example 192
CID 132100639
3-[(2-Cyanocyclopropanecarbonyl) amino]-1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]-4-piperidyl]pyrazole-4-carboxamide
CID 132100666
US11731943, Example 229
CID 132100668
1-[4-(Cyanomethyl)-3-fluoro-1-[(4-phenylcyclohexyl)methyl]-4-piperidyl]-3-(cyclopropanecarbonylamino) pyrazole-4-carboxamide
CID 132100680
US11731943, Example 143
CID 132100917
US11731943, Example 259
CID 132100962
US11731943, Example 140
CID 132101102
US11731943, Example 254
CID 132101130
US11731943, Example 218
CID 132101290

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The IUPAC name of N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (CID 145394962) is N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The canonical SMILES for N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is C/C=C\C.CN(C)C(=O)c1ccccc1-c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1.N#CCC1(N/C=C(C(N)=O)\C(N)=N\C(=O)C2CC2)CCN(Cc2ccc(-c3cccc(F)c3)cc2)CC1.
What is the InChIKey of N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The InChIKey is BKRPPMBVVQOHOU-ABCOCJETSA-N. The full InChI is InChI=1S/C31H35N7O3.C28H31FN6O2.C4H8/c1-36(2)30(41)25-6-4-3-5-24(25)22-9-7-21(8-10-22)19-37-17-14-31(13-16-32,15-18-37)38-20-26(27(33)39)28(35-38)34-29(40)23-11-12-23;29-23-3-1-2-22(16-23)20-6-4-19(5-7-20)18-35-14-11-28(10-13-30,12-15-35)33-17-24(26(32)36)25(31)34-27(37)21-8-9-21;1-3-4-2/h3-10,20,23H,11-15,17-19H2,1-2H3,(H2,33,39)(H,34,35,40);1-7,16-17,21,33H,8-12,14-15,18H2,(H2,32,36)(H2,31,34,37);3-4H,1-2H3/b;24-17+;4-3-.
What are the key properties of N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide has a molecular weight of 1112.37 g/mol, XLogP of 8.18, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-2-carbamoyl-3-[[4-(cyanomethyl)-1-[[4-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide;(Z)-but-2-ene;1-[4-(cyanomethyl)-1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 145394962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).