N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide

C27H29ClF2N8O2 — CID 139305256

About N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide

N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide (PubChem CID 139305256) has the molecular formula C27H29ClF2N8O2 and a molecular weight of 571.03 g/mol. Its IUPAC name is N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide
• PubChem CID: 139305256
• Molecular Formula: C27H29ClF2N8O2
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide
• SMILES: CC(C)(C)C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](CO)c1ccc(Cl)c(-n2cncn2)c1
• InChI: InChI=1S/C27H29ClF2N8O2/c1-27(2,3)14-33-26(31)38(23(13-39)19-8-9-21(28)22(10-19)37-16-32-15-35-37)24(40)18-6-4-17(5-7-18)20-11-34-36(12-20)25(29)30/h4-12,15-16,23,25,39H,13-14H2,1-3H3,(H2,31,33)/t23-/m1/s1
• InChIKey: WNNWZTQSHXXFOJ-HSZRJFAPSA-N
• XLogP: 4.72
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide?

The IUPAC name of N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide (CID 139305256) is N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide?

The canonical SMILES for N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide is CC(C)(C)C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](CO)c1ccc(Cl)c(-n2cncn2)c1.

What is the InChIKey of N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide?

The InChIKey is WNNWZTQSHXXFOJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29ClF2N8O2/c1-27(2,3)14-33-26(31)38(23(13-39)19-8-9-21(28)22(10-19)37-16-32-15-35-37)24(40)18-6-4-17(5-7-18)20-11-34-36(12-20)25(29)30/h4-12,15-16,23,25,39H,13-14H2,1-3H3,(H2,31,33)/t23-/m1/s1.

What are the key properties of N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide?

N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide has a molecular weight of 571.03 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[1-(difluoromethyl)pyrazol-4-yl]-N-[N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide is sourced from PubChem (CID 139305256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).