(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one

C25H25N5OS — CID 40972490

About (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one

(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one (PubChem CID 40972490) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
• PubChem CID: 40972490
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
• SMILES: Cc1cc(C(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2C2CC2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C25H25N5OS/c1-16-14-22(17(2)29(16)20-9-5-4-6-10-20)23(31)18(3)32-25-28-27-24(30(25)21-11-12-21)19-8-7-13-26-15-19/h4-10,13-15,18,21H,11-12H2,1-3H3/t18-/m1/s1
• InChIKey: UMERBYIHGSIOFE-GOSISDBHSA-N
• XLogP: 5.45
• TPSA: 65.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one?

The IUPAC name of (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one (CID 40972490) is (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one.

What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one?

The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one is Cc1cc(C(=O)[C@@H](C)Sc2nnc(-c3cccnc3)n2C2CC2)c(C)n1-c1ccccc1.

What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one?

The InChIKey is UMERBYIHGSIOFE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-16-14-22(17(2)29(16)20-9-5-4-6-10-20)23(31)18(3)32-25-28-27-24(30(25)21-11-12-21)19-8-7-13-26-15-19/h4-10,13-15,18,21H,11-12H2,1-3H3/t18-/m1/s1.

What are the key properties of (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one?

(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one has a molecular weight of 443.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one is sourced from PubChem (CID 40972490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).