(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C41H47ClF2N6O8S — CID 59450832

About (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59450832) has the molecular formula C41H47ClF2N6O8S and a molecular weight of 857.38 g/mol. Its IUPAC name is (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59450832
• Molecular Formula: C41H47ClF2N6O8S
• Molecular Weight: 857.38 g/mol
• Exact Mass: 856.28
• IUPAC Name: (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccn3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(F)(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H47ClF2N6O8S/c1-6-23-20-41(23,38(54)48-59(55,56)25-10-11-25)47-36(52)30-17-24(21-50(30)37(53)27(39(2,3)4)18-33(51)49-16-14-40(43,44)22-49)58-32-19-29(28-9-7-8-15-45-28)46-35-26(32)12-13-31(57-5)34(35)42/h6-9,12-13,15,19,23-25,27,30H,1,10-11,14,16-18,20-22H2,2-5H3,(H,47,52)(H,48,54)/t23-,24-,27-,30+,41-/m1/s1
• InChIKey: PMTYFBXEGSRWMZ-QSARFAFUSA-N
• XLogP: 4.90
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	857.38
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 59450832) is (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccn3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(F)(F)C1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is PMTYFBXEGSRWMZ-QSARFAFUSA-N. The full InChI is InChI=1S/C41H47ClF2N6O8S/c1-6-23-20-41(23,38(54)48-59(55,56)25-10-11-25)47-36(52)30-17-24(21-50(30)37(53)27(39(2,3)4)18-33(51)49-16-14-40(43,44)22-49)58-32-19-29(28-9-7-8-15-45-28)46-35-26(32)12-13-31(57-5)34(35)42/h6-9,12-13,15,19,23-25,27,30H,1,10-11,14,16-18,20-22H2,2-5H3,(H,47,52)(H,48,54)/t23-,24-,27-,30+,41-/m1/s1.

What are the key properties of (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 857.38 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59450832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).