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

C24H24ClN7O3 — CID 155307291

IUPAC3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCCC1c1nc(-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)
InChIKeyVEQSTOFMUUMTBH-UHFFFAOYSA-N
MW493.96 g/mol
LogP2.90
Rot. Bonds6

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

3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide (PubChem CID 155307291) 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-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
PubChem CID155307291
Molecular FormulaC24H24ClN7O3
Molecular Weight493.96 g/mol
Exact Mass493.16
IUPAC Name3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCCC1c1nc(-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)
InChIKeyVEQSTOFMUUMTBH-UHFFFAOYSA-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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Related Compounds

3-amino-2-(1-prop-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307452
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307277
3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 167559017
(2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylic acid
CID 175438185
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide
CID 155286825
3-amino-2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307263
tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 155307703
3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide
CID 175437749
3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-piperidin-2-yl]imidazole-4-carboxamide;3-amino-5-[4-[[4-(4-isocyanophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide;prop-2-enoyl chloride
CID 167624231
3-amino-2-[(2S)-piperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide;prop-2-enoyl chloride
CID 167628736
3-amino-2-[1-[(E)-pent-2-enoyl]piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307463
3-amino-2-(1-pent-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 175073042

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide (CID 155307291) is 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(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-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide is C=CC(=O)N1CCCCC1c1nc(-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-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide?
The InChIKey is VEQSTOFMUUMTBH-UHFFFAOYSA-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).
What are the key properties of 3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide?
3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(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-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 155307291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).