3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

C23H23N7O3 — CID 155286690

IUPAC3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C23H23N7O3/c1-2-18(31)29-13-5-6-16(29)22-28-19(20(21(24)32)30(22)25)14-8-10-15(11-9-14)23(33)27-17-7-3-4-12-26-17/h2-4,7-12,16H,1,5-6,13,25H2,(H2,24,32)(H,26,27,33)/t16-/m0/s1
InChIKeySHMQUXZNVFUULN-INIZCTEOSA-N
MW445.48 g/mol
LogP1.86
Rot. Bonds6

About 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (PubChem CID 155286690) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
PubChem CID155286690
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C23H23N7O3/c1-2-18(31)29-13-5-6-16(29)22-28-19(20(21(24)32)30(22)25)14-8-10-15(11-9-14)23(33)27-17-7-3-4-12-26-17/h2-4,7-12,16H,1,5-6,13,25H2,(H2,24,32)(H,26,27,33)/t16-/m0/s1
InChIKeySHMQUXZNVFUULN-INIZCTEOSA-N
XLogP1.86
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.86
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-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (CID 155286690) is 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The InChIKey is SHMQUXZNVFUULN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-2-18(31)29-13-5-6-16(29)22-28-19(20(21(24)32)30(22)25)14-8-10-15(11-9-14)23(33)27-17-7-3-4-12-26-17/h2-4,7-12,16H,1,5-6,13,25H2,(H2,24,32)(H,26,27,33)/t16-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 1.86, 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-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).