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

C26H26F3N7O3 — CID 155286832

IUPAC3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide
SMILESCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/C(F)(F)F)n(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C26H26F3N7O3/c1-15-10-12-32-19(14-15)33-25(39)17-7-5-16(6-8-17)21-22(23(30)38)36(31)24(34-21)18-4-2-3-13-35(18)20(37)9-11-26(27,28)29/h5-12,14,18H,2-4,13,31H2,1H3,(H2,30,38)(H,32,33,39)/b11-9+/t18-/m0/s1
InChIKeyVIQGIMRIDKQSOD-CKDFRHGISA-N
MW541.53 g/mol
LogP3.49
Rot. Bonds6

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

3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide (PubChem CID 155286832) has the molecular formula C26H26F3N7O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide
PubChem CID155286832
Molecular FormulaC26H26F3N7O3
Molecular Weight541.53 g/mol
Exact Mass541.20
IUPAC Name3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide
SMILESCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/C(F)(F)F)n(N)c3C(N)=O)cc2)c1
InChIInChI=1S/C26H26F3N7O3/c1-15-10-12-32-19(14-15)33-25(39)17-7-5-16(6-8-17)21-22(23(30)38)36(31)24(34-21)18-4-2-3-13-35(18)20(37)9-11-26(27,28)29/h5-12,14,18H,2-4,13,31H2,1H3,(H2,30,38)(H,32,33,39)/b11-9+/t18-/m0/s1
InChIKeyVIQGIMRIDKQSOD-CKDFRHGISA-N
XLogP3.49
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 53.49
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-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide (CID 155286832) is 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide is Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/C(F)(F)F)n(N)c3C(N)=O)cc2)c1.
What is the InChIKey of 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide?
The InChIKey is VIQGIMRIDKQSOD-CKDFRHGISA-N. The full InChI is InChI=1S/C26H26F3N7O3/c1-15-10-12-32-19(14-15)33-25(39)17-7-5-16(6-8-17)21-22(23(30)38)36(31)24(34-21)18-4-2-3-13-35(18)20(37)9-11-26(27,28)29/h5-12,14,18H,2-4,13,31H2,1H3,(H2,30,38)(H,32,33,39)/b11-9+/t18-/m0/s1.
What are the key properties of 3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide?
3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 3.49, 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-[(E)-4,4,4-trifluorobut-2-enoyl]piperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155286832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).