4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile

C27H26ClF3N6O — CID 155762390

About 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile

4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile (PubChem CID 155762390) has the molecular formula C27H26ClF3N6O and a molecular weight of 542.99 g/mol. Its IUPAC name is 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile
• PubChem CID: 155762390
• Molecular Formula: C27H26ClF3N6O
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.18
• IUPAC Name: 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile
• SMILES: CN[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)n(-c3c(F)cc(N4CC[C@H](Cl)C4)cc3F)n2)C1
• InChI: InChI=1S/C27H26ClF3N6O/c1-33-19-3-2-7-36(15-19)27(38)24-12-25(16-4-5-17(13-32)21(29)9-16)37(34-24)26-22(30)10-20(11-23(26)31)35-8-6-18(28)14-35/h4-5,9-12,18-19,33H,2-3,6-8,14-15H2,1H3/t18-,19+/m0/s1
• InChIKey: LDZUVXVHXLZEED-RBUKOAKNSA-N
• XLogP: 4.47
• TPSA: 77.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile (CID 155762390) is 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile is CN[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)n(-c3c(F)cc(N4CC[C@H](Cl)C4)cc3F)n2)C1.

What is the InChIKey of 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile?

The InChIKey is LDZUVXVHXLZEED-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H26ClF3N6O/c1-33-19-3-2-7-36(15-19)27(38)24-12-25(16-4-5-17(13-32)21(29)9-16)37(34-24)26-22(30)10-20(11-23(26)31)35-8-6-18(28)14-35/h4-5,9-12,18-19,33H,2-3,6-8,14-15H2,1H3/t18-,19+/m0/s1.

What are the key properties of 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile?

4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 542.99 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 155762390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).