3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

C24H25N7O3 — CID 155307166

IUPAC3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C24H25N7O3/c1-2-19(32)30-14-6-4-7-17(30)23-29-20(21(22(25)33)31(23)26)15-9-11-16(12-10-15)24(34)28-18-8-3-5-13-27-18/h2-3,5,8-13,17H,1,4,6-7,14,26H2,(H2,25,33)(H,27,28,34)/t17-/m0/s1
InChIKeyBGFLBCYZQSNURF-KRWDZBQOSA-N
MW459.51 g/mol
LogP2.25
Rot. Bonds6

About 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (PubChem CID 155307166) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
PubChem CID155307166
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C24H25N7O3/c1-2-19(32)30-14-6-4-7-17(30)23-29-20(21(22(25)33)31(23)26)15-9-11-16(12-10-15)24(34)28-18-8-3-5-13-27-18/h2-3,5,8-13,17H,1,4,6-7,14,26H2,(H2,25,33)(H,27,28,34)/t17-/m0/s1
InChIKeyBGFLBCYZQSNURF-KRWDZBQOSA-N
XLogP2.25
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (CID 155307166) is 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The InChIKey is BGFLBCYZQSNURF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-2-19(32)30-14-6-4-7-17(30)23-29-20(21(22(25)33)31(23)26)15-9-11-16(12-10-15)24(34)28-18-8-3-5-13-27-18/h2-3,5,8-13,17H,1,4,6-7,14,26H2,(H2,25,33)(H,27,28,34)/t17-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 2.25, 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-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155307166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).