N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C25H25N5OS — CID 162743950

About N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 162743950) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 162743950
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: Cc1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1
• InChI: InChI=1S/C25H25N5OS/c1-18-6-8-20(9-7-18)30-15-3-4-22(30)21-17-32-25(27-21)28-24(31)23-5-2-14-29(23)16-19-10-12-26-13-11-19/h2,5-14,17,22H,3-4,15-16H2,1H3,(H,27,28,31)/t22-/m1/s1
• InChIKey: FQFGCCCPDZRFFU-JOCHJYFZSA-N
• XLogP: 5.29
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 162743950) is N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is Cc1ccc(N2CCC[C@@H]2c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)cc1.

What is the InChIKey of N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is FQFGCCCPDZRFFU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-18-6-8-20(9-7-18)30-15-3-4-22(30)21-17-32-25(27-21)28-24(31)23-5-2-14-29(23)16-19-10-12-26-13-11-19/h2,5-14,17,22H,3-4,15-16H2,1H3,(H,27,28,31)/t22-/m1/s1.

What are the key properties of N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 443.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 162743950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).