3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

C25H26FN7O3 — CID 155286791

IUPAC3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESC=C(F)C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H26FN7O3/c1-14-10-11-29-19(13-14)30-24(35)17-8-6-16(7-9-17)20-21(22(27)34)33(28)23(31-20)18-5-3-4-12-32(18)25(36)15(2)26/h6-11,13,18H,2-5,12,28H2,1H3,(H2,27,34)(H,29,30,35)/t18-/m0/s1
InChIKeyRZSADKDHBVEJNL-SFHVURJKSA-N
MW491.53 g/mol
LogP2.86
Rot. Bonds6

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

3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155286791) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155286791
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
SMILESC=C(F)C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C25H26FN7O3/c1-14-10-11-29-19(13-14)30-24(35)17-8-6-16(7-9-17)20-21(22(27)34)33(28)23(31-20)18-5-3-4-12-32(18)25(36)15(2)26/h6-11,13,18H,2-5,12,28H2,1H3,(H2,27,34)(H,29,30,35)/t18-/m0/s1
InChIKeyRZSADKDHBVEJNL-SFHVURJKSA-N
XLogP2.86
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.86
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-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 155286791) is 3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is C=C(F)C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is RZSADKDHBVEJNL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-14-10-11-29-19(13-14)30-24(35)17-8-6-16(7-9-17)20-21(22(27)34)33(28)23(31-20)18-5-3-4-12-32(18)25(36)15(2)26/h6-11,13,18H,2-5,12,28H2,1H3,(H2,27,34)(H,29,30,35)/t18-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 2.86, 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-(2-fluoroprop-2-enoyl)piperidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).