3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide

C24H24ClN7O3 — CID 155286699

IUPAC3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C24H24ClN7O3/c1-2-19(33)31-12-4-3-5-17(31)23-30-20(21(22(26)34)32(23)27)14-6-8-15(9-7-14)24(35)29-18-11-10-16(25)13-28-18/h2,6-11,13,17H,1,3-5,12,27H2,(H2,26,34)(H,28,29,35)/t17-/m0/s1
InChIKeyVEQSTOFMUUMTBH-KRWDZBQOSA-N
MW493.96 g/mol
LogP2.90
Rot. Bonds6

About 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide

3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (PubChem CID 155286699) has the molecular formula C24H24ClN7O3 and a molecular weight of 493.96 g/mol. Its IUPAC name is 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
PubChem CID155286699
Molecular FormulaC24H24ClN7O3
Molecular Weight493.96 g/mol
Exact Mass493.16
IUPAC Name3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C24H24ClN7O3/c1-2-19(33)31-12-4-3-5-17(31)23-30-20(21(22(26)34)32(23)27)14-6-8-15(9-7-14)24(35)29-18-11-10-16(25)13-28-18/h2,6-11,13,17H,1,3-5,12,27H2,(H2,26,34)(H,28,29,35)/t17-/m0/s1
InChIKeyVEQSTOFMUUMTBH-KRWDZBQOSA-N
XLogP2.90
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 52.90
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-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (CID 155286699) is 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The InChIKey is VEQSTOFMUUMTBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24ClN7O3/c1-2-19(33)31-12-4-3-5-17(31)23-30-20(21(22(26)34)32(23)27)14-6-8-15(9-7-14)24(35)29-18-11-10-16(25)13-28-18/h2,6-11,13,17H,1,3-5,12,27H2,(H2,26,34)(H,28,29,35)/t17-/m0/s1.
What are the key properties of 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155286699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).