[3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid

C26H24ClF2N5O5 — CID 155045654

About [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid

[3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid (PubChem CID 155045654) has the molecular formula C26H24ClF2N5O5 and a molecular weight of 559.96 g/mol. Its IUPAC name is [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid.

Molecular Properties

• Compound Name: [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid
• PubChem CID: 155045654
• Molecular Formula: C26H24ClF2N5O5
• Molecular Weight: 559.96 g/mol
• Exact Mass: 559.14
• IUPAC Name: [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid
• SMILES: Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)CCN(O)C(=O)O)c2n1
• InChI: InChI=1S/C26H24ClF2N5O5/c1-14-8-22(33-12-17(29)11-30-33)18-4-3-5-23(25(18)31-14)39-13-20-19(9-16(28)10-21(20)27)15(2)32-24(35)6-7-34(38)26(36)37/h3-5,8-12,15,38H,6-7,13H2,1-2H3,(H,32,35)(H,36,37)/t15-/m0/s1
• InChIKey: XLKQNDLETRLATL-HNNXBMFYSA-N
• XLogP: 5.18
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.96
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid?

The IUPAC name of [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid (CID 155045654) is [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid.

What is the SMILES notation for [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid?

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

What is the InChIKey of [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid?

The InChIKey is XLKQNDLETRLATL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O5/c1-14-8-22(33-12-17(29)11-30-33)18-4-3-5-23(25(18)31-14)39-13-20-19(9-16(28)10-21(20)27)15(2)32-24(35)6-7-34(38)26(36)37/h3-5,8-12,15,38H,6-7,13H2,1-2H3,(H,32,35)(H,36,37)/t15-/m0/s1.

What are the key properties of [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid?

[3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid has a molecular weight of 559.96 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid is sourced from PubChem (CID 155045654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).