(3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide

C26H25ClF2N4O3 — CID 138661294

About (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide

(3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide (PubChem CID 138661294) has the molecular formula C26H25ClF2N4O3 and a molecular weight of 514.96 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide
• PubChem CID: 138661294
• Molecular Formula: C26H25ClF2N4O3
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.16
• IUPAC Name: (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide
• SMILES: Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)C[C@@H](C)O)c2n1
• InChI: InChI=1S/C26H25ClF2N4O3/c1-14-7-23(33-12-18(29)11-30-33)19-5-4-6-24(26(19)31-14)36-13-21-20(9-17(28)10-22(21)27)16(3)32-25(35)8-15(2)34/h4-7,9-12,15-16,34H,8,13H2,1-3H3,(H,32,35)/t15-,16+/m1/s1
• InChIKey: XJAAWANMAZSFAP-CVEARBPZSA-N
• XLogP: 5.19
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide?

The IUPAC name of (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide (CID 138661294) is (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide.

What is the SMILES notation for (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide?

The canonical SMILES for (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)C[C@@H](C)O)c2n1.

What is the InChIKey of (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide?

The InChIKey is XJAAWANMAZSFAP-CVEARBPZSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3/c1-14-7-23(33-12-18(29)11-30-33)19-5-4-6-24(26(19)31-14)36-13-21-20(9-17(28)10-22(21)27)16(3)32-25(35)8-15(2)34/h4-7,9-12,15-16,34H,8,13H2,1-3H3,(H,32,35)/t15-,16+/m1/s1.

What are the key properties of (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide?

(3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide has a molecular weight of 514.96 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide is sourced from PubChem (CID 138661294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).