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-hydroxypyrrolidin-2-one

C26H25ClFN5O3 — CID 175192607

About 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-hydroxypyrrolidin-2-one

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-hydroxypyrrolidin-2-one (PubChem CID 175192607) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is 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-hydroxypyrrolidin-2-one.

Molecular Properties

• Compound Name: 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-hydroxypyrrolidin-2-one
• PubChem CID: 175192607
• Molecular Formula: C26H25ClFN5O3
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.16
• IUPAC Name: 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-hydroxypyrrolidin-2-one
• SMILES: Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CCC(O)C3=O)c2n1
• InChI: InChI=1S/C26H25ClFN5O3/c1-14-9-19(25-29-13-30-32(25)3)17-5-4-6-23(24(17)31-14)36-12-20-18(10-16(28)11-21(20)27)15(2)33-8-7-22(34)26(33)35/h4-6,9-11,13,15,22,34H,7-8,12H2,1-3H3/t15-,22?/m0/s1
• InChIKey: OIPWZWMPNCSBOL-UEDXYCIISA-N
• XLogP: 4.36
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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-hydroxypyrrolidin-2-one?

The IUPAC name of 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-hydroxypyrrolidin-2-one (CID 175192607) is 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-hydroxypyrrolidin-2-one.

What is the SMILES notation for 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-hydroxypyrrolidin-2-one?

The canonical SMILES for 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-hydroxypyrrolidin-2-one is Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CCC(O)C3=O)c2n1.

What is the InChIKey of 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-hydroxypyrrolidin-2-one?

The InChIKey is OIPWZWMPNCSBOL-UEDXYCIISA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-14-9-19(25-29-13-30-32(25)3)17-5-4-6-23(24(17)31-14)36-12-20-18(10-16(28)11-21(20)27)15(2)33-8-7-22(34)26(33)35/h4-6,9-11,13,15,22,34H,7-8,12H2,1-3H3/t15-,22?/m0/s1.

What are the key properties of 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-hydroxypyrrolidin-2-one?

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-hydroxypyrrolidin-2-one has a molecular weight of 509.97 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-hydroxypyrrolidin-2-one is sourced from PubChem (CID 175192607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).