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

C26H25ClF2N4O3 — CID 138661048

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

(2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide (PubChem CID 138661048) has the molecular formula C26H25ClF2N4O3 and a molecular weight of 514.96 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide
• PubChem CID: 138661048
• Molecular Formula: C26H25ClF2N4O3
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.16
• IUPAC Name: (2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide
• SMILES: CC[C@H](NC(=O)[C@@H](C)O)c1cc(F)cc(Cl)c1COc1cccc2c(-n3cc(F)cn3)cc(C)nc12
• InChI: InChI=1S/C26H25ClF2N4O3/c1-4-22(32-26(35)15(3)34)19-9-16(28)10-21(27)20(19)13-36-24-7-5-6-18-23(8-14(2)31-25(18)24)33-12-17(29)11-30-33/h5-12,15,22,34H,4,13H2,1-3H3,(H,32,35)/t15-,22+/m1/s1
• InChIKey: AUAHOQJLQLJBRO-QRQCRPRQSA-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 (2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide?

The IUPAC name of (2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide (CID 138661048) is (2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide.

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

The canonical SMILES for (2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide is CC[C@H](NC(=O)[C@@H](C)O)c1cc(F)cc(Cl)c1COc1cccc2c(-n3cc(F)cn3)cc(C)nc12.

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

The InChIKey is AUAHOQJLQLJBRO-QRQCRPRQSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3/c1-4-22(32-26(35)15(3)34)19-9-16(28)10-21(27)20(19)13-36-24-7-5-6-18-23(8-14(2)31-25(18)24)33-12-17(29)11-30-33/h5-12,15,22,34H,4,13H2,1-3H3,(H,32,35)/t15-,22+/m1/s1.

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

(2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide 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 (2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide is sourced from PubChem (CID 138661048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).