3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide

C25H24FN5O3 — CID 146591915

About 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide

3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide (PubChem CID 146591915) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide
• PubChem CID: 146591915
• Molecular Formula: C25H24FN5O3
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.19
• IUPAC Name: 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide
• SMILES: C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)NC2CC(O)C2)ccc1-n1cccn1
• InChI: InChI=1S/C25H24FN5O3/c1-14(34-23-11-16-9-17(26)4-5-21(16)30-24(23)27)20-10-15(25(33)29-18-12-19(32)13-18)3-6-22(20)31-8-2-7-28-31/h2-11,14,18-19,32H,12-13H2,1H3,(H2,27,30)(H,29,33)/t14-,18?,19?/m0/s1
• InChIKey: BDDKCOOTERGIIL-YCMKEVRSSA-N
• XLogP: 3.53
• TPSA: 115.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide?

The IUPAC name of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide (CID 146591915) is 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide.

What is the SMILES notation for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide?

The canonical SMILES for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)NC2CC(O)C2)ccc1-n1cccn1.

What is the InChIKey of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide?

The InChIKey is BDDKCOOTERGIIL-YCMKEVRSSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-14(34-23-11-16-9-17(26)4-5-21(16)30-24(23)27)20-10-15(25(33)29-18-12-19(32)13-18)3-6-22(20)31-8-2-7-28-31/h2-11,14,18-19,32H,12-13H2,1H3,(H2,27,30)(H,29,33)/t14-,18?,19?/m0/s1.

What are the key properties of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide?

3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide has a molecular weight of 461.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-N-(3-hydroxycyclobutyl)-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 146591915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).