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

C31H28FN7O3 — CID 155307525

IUPAC3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C31H28FN7O3/c1-2-5-26(40)38-17-4-3-6-24(38)30-37-27(28(29(33)41)39(30)34)20-7-9-21(10-8-20)31(42)36-25-18-22(15-16-35-25)19-11-13-23(32)14-12-19/h7-16,18,24H,3-4,6,17,34H2,1H3,(H2,33,41)(H,35,36,42)/t24-/m0/s1
InChIKeyYHNFAXONRPKPAO-DEOSSOPVSA-N
MW565.61 g/mol
LogP3.89
Rot. Bonds6

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

3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155307525) has the molecular formula C31H28FN7O3 and a molecular weight of 565.61 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155307525
Molecular FormulaC31H28FN7O3
Molecular Weight565.61 g/mol
Exact Mass565.22
IUPAC Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C31H28FN7O3/c1-2-5-26(40)38-17-4-3-6-24(38)30-37-27(28(29(33)41)39(30)34)20-7-9-21(10-8-20)31(42)36-25-18-22(15-16-35-25)19-11-13-23(32)14-12-19/h7-16,18,24H,3-4,6,17,34H2,1H3,(H2,33,41)(H,35,36,42)/t24-/m0/s1
InChIKeyYHNFAXONRPKPAO-DEOSSOPVSA-N
XLogP3.89
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 53.89
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-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (CID 155307525) is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)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-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is YHNFAXONRPKPAO-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H28FN7O3/c1-2-5-26(40)38-17-4-3-6-24(38)30-37-27(28(29(33)41)39(30)34)20-7-9-21(10-8-20)31(42)36-25-18-22(15-16-35-25)19-11-13-23(32)14-12-19/h7-16,18,24H,3-4,6,17,34H2,1H3,(H2,33,41)(H,35,36,42)/t24-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 3.89, 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-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155307525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).