3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

C31H29N7O3 — CID 155307471

IUPAC3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C31H29N7O3/c1-2-8-26(39)37-18-7-6-11-24(37)30-36-27(28(29(32)40)38(30)33)21-12-14-22(15-13-21)31(41)35-25-19-23(16-17-34-25)20-9-4-3-5-10-20/h3-5,9-10,12-17,19,24H,6-7,11,18,33H2,1H3,(H2,32,40)(H,34,35,41)/t24-/m0/s1
InChIKeyKDYQGXDLDYYRDX-DEOSSOPVSA-N
MW547.62 g/mol
LogP3.75
Rot. Bonds6

About 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155307471) has the molecular formula C31H29N7O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155307471
Molecular FormulaC31H29N7O3
Molecular Weight547.62 g/mol
Exact Mass547.23
IUPAC Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C31H29N7O3/c1-2-8-26(39)37-18-7-6-11-24(37)30-36-27(28(29(32)40)38(30)33)21-12-14-22(15-13-21)31(41)35-25-19-23(16-17-34-25)20-9-4-3-5-10-20/h3-5,9-10,12-17,19,24H,6-7,11,18,33H2,1H3,(H2,32,40)(H,34,35,41)/t24-/m0/s1
InChIKeyKDYQGXDLDYYRDX-DEOSSOPVSA-N
XLogP3.75
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 155307471) is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is KDYQGXDLDYYRDX-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29N7O3/c1-2-8-26(39)37-18-7-6-11-24(37)30-36-27(28(29(32)40)38(30)33)21-12-14-22(15-13-21)31(41)35-25-19-23(16-17-34-25)20-9-4-3-5-10-20/h3-5,9-10,12-17,19,24H,6-7,11,18,33H2,1H3,(H2,32,40)(H,34,35,41)/t24-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155307471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).