2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C30H26ClF3N6O — CID 170737181

About 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170737181) has the molecular formula C30H26ClF3N6O and a molecular weight of 579.03 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 170737181
• Molecular Formula: C30H26ClF3N6O
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.18
• IUPAC Name: 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cn1cnnc1C1(c2cccc(-n3cc(C4CC4)c4cc(CNc5ccc(Cl)cc5F)[nH]c4c3=O)c2)CC(F)(F)C1
• InChI: InChI=1S/C30H26ClF3N6O/c1-39-16-36-38-28(39)29(14-30(33,34)15-29)18-3-2-4-21(9-18)40-13-23(17-5-6-17)22-11-20(37-26(22)27(40)41)12-35-25-8-7-19(31)10-24(25)32/h2-4,7-11,13,16-17,35,37H,5-6,12,14-15H2,1H3
• InChIKey: KMWFIRRWGQKSHG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170737181) is 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cnnc1C1(c2cccc(-n3cc(C4CC4)c4cc(CNc5ccc(Cl)cc5F)[nH]c4c3=O)c2)CC(F)(F)C1.

What is the InChIKey of 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is KMWFIRRWGQKSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N6O/c1-39-16-36-38-28(39)29(14-30(33,34)15-29)18-3-2-4-21(9-18)40-13-23(17-5-6-17)22-11-20(37-26(22)27(40)41)12-35-25-8-7-19(31)10-24(25)32/h2-4,7-11,13,16-17,35,37H,5-6,12,14-15H2,1H3.

What are the key properties of 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 579.03 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2-fluoroanilino)methyl]-4-cyclopropyl-6-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170737181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).