6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide

C24H23ClF4N6O — CID 172766540

About 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide

6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 172766540) has the molecular formula C24H23ClF4N6O and a molecular weight of 522.93 g/mol. Its IUPAC name is 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 172766540
• Molecular Formula: C24H23ClF4N6O
• Molecular Weight: 522.93 g/mol
• Exact Mass: 522.16
• IUPAC Name: 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@@]2(CC[C@@H](n4nccc4C(F)(F)F)C2)CN3)c1F
• InChI: InChI=1S/C24H23ClF4N6O/c1-34(2)22(36)17-15(30)4-3-13(20(17)26)14-10-31-21-18(19(14)25)23(11-32-21)7-5-12(9-23)35-16(6-8-33-35)24(27,28)29/h3-4,6,8,10,12H,5,7,9,11,30H2,1-2H3,(H,31,32)/t12-,23-/m1/s1
• InChIKey: MJRLFFNPTGHITL-SFDCACGMSA-N
• XLogP: 5.13
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.93
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 172766540) is 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

What is the SMILES notation for 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@@]2(CC[C@@H](n4nccc4C(F)(F)F)C2)CN3)c1F.

What is the InChIKey of 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The InChIKey is MJRLFFNPTGHITL-SFDCACGMSA-N. The full InChI is InChI=1S/C24H23ClF4N6O/c1-34(2)22(36)17-15(30)4-3-13(20(17)26)14-10-31-21-18(19(14)25)23(11-32-21)7-5-12(9-23)35-16(6-8-33-35)24(27,28)29/h3-4,6,8,10,12H,5,7,9,11,30H2,1-2H3,(H,31,32)/t12-,23-/m1/s1.

What are the key properties of 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 522.93 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[(3S,3'R)-4-chloro-3'-[5-(trifluoromethyl)pyrazol-1-yl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 172766540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).