N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide

C25H24ClF2N5O2 — CID 138660714

About N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide (PubChem CID 138660714) has the molecular formula C25H24ClF2N5O2 and a molecular weight of 499.95 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide
• PubChem CID: 138660714
• Molecular Formula: C25H24ClF2N5O2
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide
• SMILES: Cc1cc(-n2ncnc2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)C(C)F)c2n1
• InChI: InChI=1S/C25H24ClF2N5O2/c1-13-8-22(33-16(4)29-12-30-33)18-6-5-7-23(24(18)31-13)35-11-20-19(9-17(28)10-21(20)26)15(3)32-25(34)14(2)27/h5-10,12,14-15H,11H2,1-4H3,(H,32,34)/t14?,15-/m0/s1
• InChIKey: XCAZDWHNXJHQRY-LOACHALJSA-N
• XLogP: 5.34
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide?

The IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide (CID 138660714) is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide.

What is the SMILES notation for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide?

The canonical SMILES for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide is Cc1cc(-n2ncnc2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)C(C)F)c2n1.

What is the InChIKey of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide?

The InChIKey is XCAZDWHNXJHQRY-LOACHALJSA-N. The full InChI is InChI=1S/C25H24ClF2N5O2/c1-13-8-22(33-16(4)29-12-30-33)18-6-5-7-23(24(18)31-13)35-11-20-19(9-17(28)10-21(20)26)15(3)32-25(34)14(2)27/h5-10,12,14-15H,11H2,1-4H3,(H,32,34)/t14?,15-/m0/s1.

What are the key properties of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide?

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide has a molecular weight of 499.95 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide is sourced from PubChem (CID 138660714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).