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

C26H29N7O3 — CID 155307487

IUPAC3-amino-5-[4-[(4-ethyl-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(CC)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C26H29N7O3/c1-3-16-12-13-29-20(15-16)30-26(36)18-10-8-17(9-11-18)22-23(24(27)35)33(28)25(31-22)19-7-5-6-14-32(19)21(34)4-2/h4,8-13,15,19H,2-3,5-7,14,28H2,1H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1
InChIKeyICNWHAGEHMQKDC-IBGZPJMESA-N
MW487.56 g/mol
LogP2.81
Rot. Bonds7

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

3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (PubChem CID 155307487) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
PubChem CID155307487
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name3-amino-5-[4-[(4-ethyl-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(CC)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C26H29N7O3/c1-3-16-12-13-29-20(15-16)30-26(36)18-10-8-17(9-11-18)22-23(24(27)35)33(28)25(31-22)19-7-5-6-14-32(19)21(34)4-2/h4,8-13,15,19H,2-3,5-7,14,28H2,1H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1
InChIKeyICNWHAGEHMQKDC-IBGZPJMESA-N
XLogP2.81
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.81
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-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (CID 155307487) is 3-amino-5-[4-[(4-ethyl-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-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(4-ethyl-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(CC)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The InChIKey is ICNWHAGEHMQKDC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N7O3/c1-3-16-12-13-29-20(15-16)30-26(36)18-10-8-17(9-11-18)22-23(24(27)35)33(28)25(31-22)19-7-5-6-14-32(19)21(34)4-2/h4,8-13,15,19H,2-3,5-7,14,28H2,1H3,(H2,27,35)(H,29,30,36)/t19-/m0/s1.
What are the key properties of 3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 2.81, 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-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155307487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).