(3S)-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-fluoropyrrolidin-2-one

C26H24ClF2N5O2 — CID 164760202

About (3S)-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-fluoropyrrolidin-2-one

(3S)-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-fluoropyrrolidin-2-one (PubChem CID 164760202) has the molecular formula C26H24ClF2N5O2 and a molecular weight of 511.96 g/mol. Its IUPAC name is (3S)-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-fluoropyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-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-fluoropyrrolidin-2-one
• PubChem CID: 164760202
• Molecular Formula: C26H24ClF2N5O2
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.16
• IUPAC Name: (3S)-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-fluoropyrrolidin-2-one
• SMILES: Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CC[C@H](F)C3=O)c2n1
• InChI: InChI=1S/C26H24ClF2N5O2/c1-14-9-19(25-30-13-31-33(25)3)17-5-4-6-23(24(17)32-14)36-12-20-18(10-16(28)11-21(20)27)15(2)34-8-7-22(29)26(34)35/h4-6,9-11,13,15,22H,7-8,12H2,1-3H3/t15-,22-/m0/s1
• InChIKey: DDXXOEBBGKTART-NYHFZMIOSA-N
• XLogP: 5.34
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-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-fluoropyrrolidin-2-one?

The IUPAC name of (3S)-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-fluoropyrrolidin-2-one (CID 164760202) is (3S)-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-fluoropyrrolidin-2-one.

What is the SMILES notation for (3S)-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-fluoropyrrolidin-2-one?

The canonical SMILES for (3S)-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-fluoropyrrolidin-2-one is Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CC[C@H](F)C3=O)c2n1.

What is the InChIKey of (3S)-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-fluoropyrrolidin-2-one?

The InChIKey is DDXXOEBBGKTART-NYHFZMIOSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2/c1-14-9-19(25-30-13-31-33(25)3)17-5-4-6-23(24(17)32-14)36-12-20-18(10-16(28)11-21(20)27)15(2)34-8-7-22(29)26(34)35/h4-6,9-11,13,15,22H,7-8,12H2,1-3H3/t15-,22-/m0/s1.

What are the key properties of (3S)-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-fluoropyrrolidin-2-one?

(3S)-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-fluoropyrrolidin-2-one has a molecular weight of 511.96 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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-fluoropyrrolidin-2-one is sourced from PubChem (CID 164760202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).