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

C27H29N7O3 — CID 155286790

IUPAC3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C27H29N7O3/c1-3-7-22(35)33-15-6-5-8-20(33)26-32-23(24(25(28)36)34(26)29)18-9-11-19(12-10-18)27(37)31-21-16-17(4-2)13-14-30-21/h9-14,16,20H,4-6,8,15,29H2,1-2H3,(H2,28,36)(H,30,31,37)/t20-/m0/s1
InChIKeyFJXWWDSJINEECO-FQEVSTJZSA-N
MW499.58 g/mol
LogP2.65
Rot. Bonds6

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

3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155286790) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155286790
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C27H29N7O3/c1-3-7-22(35)33-15-6-5-8-20(33)26-32-23(24(25(28)36)34(26)29)18-9-11-19(12-10-18)27(37)31-21-16-17(4-2)13-14-30-21/h9-14,16,20H,4-6,8,15,29H2,1-2H3,(H2,28,36)(H,30,31,37)/t20-/m0/s1
InChIKeyFJXWWDSJINEECO-FQEVSTJZSA-N
XLogP2.65
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.65
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-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 155286790) is 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-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-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)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-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is FJXWWDSJINEECO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-3-7-22(35)33-15-6-5-8-20(33)26-32-23(24(25(28)36)34(26)29)18-9-11-19(12-10-18)27(37)31-21-16-17(4-2)13-14-30-21/h9-14,16,20H,4-6,8,15,29H2,1-2H3,(H2,28,36)(H,30,31,37)/t20-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 2.65, 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-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).