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

C25H27N7O3 — CID 155286745

IUPAC3-amino-5-[4-[(4-methyl-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)Nc3cc(C)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H27N7O3/c1-3-20(33)31-13-5-4-6-18(31)24-30-21(22(23(26)34)32(24)27)16-7-9-17(10-8-16)25(35)29-19-14-15(2)11-12-28-19/h3,7-12,14,18H,1,4-6,13,27H2,2H3,(H2,26,34)(H,28,29,35)/t18-/m0/s1
InChIKeyIBKWYNPFFOZRLP-SFHVURJKSA-N
MW473.54 g/mol
LogP2.56
Rot. Bonds6

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

3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (PubChem CID 155286745) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
PubChem CID155286745
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name3-amino-5-[4-[(4-methyl-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)Nc3cc(C)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H27N7O3/c1-3-20(33)31-13-5-4-6-18(31)24-30-21(22(23(26)34)32(24)27)16-7-9-17(10-8-16)25(35)29-19-14-15(2)11-12-28-19/h3,7-12,14,18H,1,4-6,13,27H2,2H3,(H2,26,34)(H,28,29,35)/t18-/m0/s1
InChIKeyIBKWYNPFFOZRLP-SFHVURJKSA-N
XLogP2.56
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.56
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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (CID 155286745) is 3-amino-5-[4-[(4-methyl-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-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(4-methyl-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)Nc3cc(C)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The InChIKey is IBKWYNPFFOZRLP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-3-20(33)31-13-5-4-6-18(31)24-30-21(22(23(26)34)32(24)27)16-7-9-17(10-8-16)25(35)29-19-14-15(2)11-12-28-19/h3,7-12,14,18H,1,4-6,13,27H2,2H3,(H2,26,34)(H,28,29,35)/t18-/m0/s1.
What are the key properties of 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 2.56, 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-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155286745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).