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

C31H31N7O3 — CID 175437749

IUPAC3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide
SMILESC=C(C(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N)c1ccccc1
InChIInChI=1S/C31H31N7O3/c1-19-11-16-25(34-18-19)35-30(40)23-14-12-22(13-15-23)26-27(28(32)39)38(33)29(36-26)24-10-6-7-17-37(24)31(41)20(2)21-8-4-3-5-9-21/h3-5,8-9,11-16,18,24H,2,6-7,10,17,33H2,1H3,(H2,32,39)(H,34,35,40)
InChIKeyUBGJJCVYJCJAQP-UHFFFAOYSA-N
MW549.64 g/mol
LogP4.09
Rot. Bonds7

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

3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide (PubChem CID 175437749) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide
PubChem CID175437749
Molecular FormulaC31H31N7O3
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC Name3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide
SMILESC=C(C(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N)c1ccccc1
InChIInChI=1S/C31H31N7O3/c1-19-11-16-25(34-18-19)35-30(40)23-14-12-22(13-15-23)26-27(28(32)39)38(33)29(36-26)24-10-6-7-17-37(24)31(41)20(2)21-8-4-3-5-9-21/h3-5,8-9,11-16,18,24H,2,6-7,10,17,33H2,1H3,(H2,32,39)(H,34,35,40)
InChIKeyUBGJJCVYJCJAQP-UHFFFAOYSA-N
XLogP4.09
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.09
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-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide (CID 175437749) is 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide is C=C(C(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N)c1ccccc1.
What is the InChIKey of 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide?
The InChIKey is UBGJJCVYJCJAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-19-11-16-25(34-18-19)35-30(40)23-14-12-22(13-15-23)26-27(28(32)39)38(33)29(36-26)24-10-6-7-17-37(24)31(41)20(2)21-8-4-3-5-9-21/h3-5,8-9,11-16,18,24H,2,6-7,10,17,33H2,1H3,(H2,32,39)(H,34,35,40).
What are the key properties of 3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide?
3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 549.64 g/mol, XLogP of 4.09, 7 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-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-phenylprop-2-enoyl)piperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 175437749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).