3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

C26H28N8O3 — CID 175072920

IUPAC3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)CC#N)n(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C26H28N8O3/c1-2-16-11-13-30-20(15-16)31-26(37)18-8-6-17(7-9-18)22-23(24(28)36)34(29)25(32-22)19-5-3-4-14-33(19)21(35)10-12-27/h6-9,11,13,15,19H,2-5,10,14,29H2,1H3,(H2,28,36)(H,30,31,37)
InChIKeyCDUXFJMRNPPIRK-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.54
Rot. Bonds7

About 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 175072920) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID175072920
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)CC#N)n(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C26H28N8O3/c1-2-16-11-13-30-20(15-16)31-26(37)18-8-6-17(7-9-18)22-23(24(28)36)34(29)25(32-22)19-5-3-4-14-33(19)21(35)10-12-27/h6-9,11,13,15,19H,2-5,10,14,29H2,1H3,(H2,28,36)(H,30,31,37)
InChIKeyCDUXFJMRNPPIRK-UHFFFAOYSA-N
XLogP2.54
TPSA173.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-2-[(2S)-1-but-2-ynylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175437713
2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid
CID 175080899
tert-butyl (2S)-2-[1-acetamido-5-acetyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 167687640
(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid
CID 175072796
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307725
3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307300
3-amino-2-[1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307455
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-pyrrolidin-2-yl]imidazole-4-carboxamide;3-methylbut-2-enoyl chloride
CID 167627471
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307273
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307277
(2S)-2-[1-amino-5-carbamoyl-4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 175075490
3-amino-2-(1-pent-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 175073042

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 175072920) is 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)CC#N)n(N)c3C(N)=O)cc2)c1.
What is the InChIKey of 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is CDUXFJMRNPPIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-2-16-11-13-30-20(15-16)31-26(37)18-8-6-17(7-9-18)22-23(24(28)36)34(29)25(32-22)19-5-3-4-14-33(19)21(35)10-12-27/h6-9,11,13,15,19H,2-5,10,14,29H2,1H3,(H2,28,36)(H,30,31,37).
What are the key properties of 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 175072920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).