N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide

C27H23ClFN5O3 — CID 167066177

About N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide

N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 167066177) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 167066177
• Molecular Formula: C27H23ClFN5O3
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: Cc1cc(Cl)c(COc2cccc3c(-n4cc(F)cn4)cc(C)nc23)c([C@H](C)NC(=O)c2cocn2)c1
• InChI: InChI=1S/C27H23ClFN5O3/c1-15-7-20(17(3)33-27(35)23-13-36-14-30-23)21(22(28)8-15)12-37-25-6-4-5-19-24(9-16(2)32-26(19)25)34-11-18(29)10-31-34/h4-11,13-14,17H,12H2,1-3H3,(H,33,35)/t17-/m0/s1
• InChIKey: AZFDBNYHAGFZPD-KRWDZBQOSA-N
• XLogP: 5.89
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide (CID 167066177) is N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide is Cc1cc(Cl)c(COc2cccc3c(-n4cc(F)cn4)cc(C)nc23)c([C@H](C)NC(=O)c2cocn2)c1.

What is the InChIKey of N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is AZFDBNYHAGFZPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c1-15-7-20(17(3)33-27(35)23-13-36-14-30-23)21(22(28)8-15)12-37-25-6-4-5-19-24(9-16(2)32-26(19)25)34-11-18(29)10-31-34/h4-11,13-14,17H,12H2,1-3H3,(H,33,35)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide?

N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 519.96 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167066177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).