(3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one

C27H25ClF3N5O3 — CID 164760240

About (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one

(3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one (PubChem CID 164760240) has the molecular formula C27H25ClF3N5O3 and a molecular weight of 559.98 g/mol. Its IUPAC name is (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one
• PubChem CID: 164760240
• Molecular Formula: C27H25ClF3N5O3
• Molecular Weight: 559.98 g/mol
• Exact Mass: 559.16
• IUPAC Name: (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one
• SMILES: Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CC[C@@H](OC(F)F)C3=O)c2n1
• InChI: InChI=1S/C27H25ClF3N5O3/c1-14-9-19(25-32-13-33-35(25)3)17-5-4-6-22(24(17)34-14)38-12-20-18(10-16(29)11-21(20)28)15(2)36-8-7-23(26(36)37)39-27(30)31/h4-6,9-11,13,15,23,27H,7-8,12H2,1-3H3/t15-,23+/m0/s1
• InChIKey: HWTXDSGKQPVNHB-NPMXOYFQSA-N
• XLogP: 5.61
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.98
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one?

The IUPAC name of (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one (CID 164760240) is (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one.

What is the SMILES notation for (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one?

The canonical SMILES for (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one is Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CC[C@@H](OC(F)F)C3=O)c2n1.

What is the InChIKey of (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one?

The InChIKey is HWTXDSGKQPVNHB-NPMXOYFQSA-N. The full InChI is InChI=1S/C27H25ClF3N5O3/c1-14-9-19(25-32-13-33-35(25)3)17-5-4-6-22(24(17)34-14)38-12-20-18(10-16(29)11-21(20)28)15(2)36-8-7-23(26(36)37)39-27(30)31/h4-6,9-11,13,15,23,27H,7-8,12H2,1-3H3/t15-,23+/m0/s1.

What are the key properties of (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one?

(3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one has a molecular weight of 559.98 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3-(difluoromethoxy)pyrrolidin-2-one is sourced from PubChem (CID 164760240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).