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

C27H27ClF2N4O4 — CID 155297557

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

(2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide (PubChem CID 155297557) has the molecular formula C27H27ClF2N4O4 and a molecular weight of 544.99 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 155297557
• Molecular Formula: C27H27ClF2N4O4
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.17
• IUPAC Name: (2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide
• SMILES: Cc1cc(-n2ccc(F)n2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](CO)NC(=O)[C@@H](O)C(C)C)c2n1
• InChI: InChI=1S/C27H27ClF2N4O4/c1-14(2)26(36)27(37)32-21(12-35)18-10-16(29)11-20(28)19(18)13-38-23-6-4-5-17-22(9-15(3)31-25(17)23)34-8-7-24(30)33-34/h4-11,14,21,26,35-36H,12-13H2,1-3H3,(H,32,37)/t21-,26-/m0/s1
• InChIKey: KXASTQGFKKZQGK-LVXARBLLSA-N
• XLogP: 4.41
• TPSA: 109.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide (CID 155297557) is (2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide.

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

The canonical SMILES for (2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide is Cc1cc(-n2ccc(F)n2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](CO)NC(=O)[C@@H](O)C(C)C)c2n1.

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

The InChIKey is KXASTQGFKKZQGK-LVXARBLLSA-N. The full InChI is InChI=1S/C27H27ClF2N4O4/c1-14(2)26(36)27(37)32-21(12-35)18-10-16(29)11-20(28)19(18)13-38-23-6-4-5-17-22(9-15(3)31-25(17)23)34-8-7-24(30)33-34/h4-11,14,21,26,35-36H,12-13H2,1-3H3,(H,32,37)/t21-,26-/m0/s1.

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

(2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide has a molecular weight of 544.99 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 155297557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).