(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C27H24Cl3F2N5O — CID 59249502

About (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 59249502) has the molecular formula C27H24Cl3F2N5O and a molecular weight of 578.88 g/mol. Its IUPAC name is (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 59249502
• Molecular Formula: C27H24Cl3F2N5O
• Molecular Weight: 578.88 g/mol
• Exact Mass: 577.10
• IUPAC Name: (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C[C@@H]1NC(C(=O)Nc2ccc(Cl)nn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H24Cl3F2N5O/c1-26(2,3)12-19-27(13-33,16-8-7-14(28)11-18(16)31)22(15-5-4-6-17(29)23(15)32)24(34-19)25(38)35-21-10-9-20(30)36-37-21/h4-11,19,22,24,34H,12H2,1-3H3,(H,35,37,38)/t19-,22-,24?,27-/m0/s1
• InChIKey: FUPNZWWDVQUSSU-UBDAXPIRSA-N
• XLogP: 6.68
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 59249502) is (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1NC(C(=O)Nc2ccc(Cl)nn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is FUPNZWWDVQUSSU-UBDAXPIRSA-N. The full InChI is InChI=1S/C27H24Cl3F2N5O/c1-26(2,3)12-19-27(13-33,16-8-7-14(28)11-18(16)31)22(15-5-4-6-17(29)23(15)32)24(34-19)25(38)35-21-10-9-20(30)36-37-21/h4-11,19,22,24,34H,12H2,1-3H3,(H,35,37,38)/t19-,22-,24?,27-/m0/s1.

What are the key properties of (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 578.88 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59249502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).