[2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate

C25H18F5N5O4 — CID 140698141

IUPAC[2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1cccc(-n2cccn2)n1)N1CCC(F)(F)[C@@H](Oc2nc3ccccc3cc2OC(=O)C(F)(F)F)C1
InChIInChI=1S/C25H18F5N5O4/c26-24(27)9-12-34(22(36)17-7-3-8-20(32-17)35-11-4-10-31-35)14-19(24)39-21-18(38-23(37)25(28,29)30)13-15-5-1-2-6-16(15)33-21/h1-8,10-11,13,19H,9,12,14H2/t19-/m0/s1
InChIKeyAXQGSPNVTAYFCK-IBGZPJMESA-N
MW547.44 g/mol
LogP4.21
Rot. Bonds5

About [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate

[2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140698141) has the molecular formula C25H18F5N5O4 and a molecular weight of 547.44 g/mol. Its IUPAC name is [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
PubChem CID140698141
Molecular FormulaC25H18F5N5O4
Molecular Weight547.44 g/mol
Exact Mass547.13
IUPAC Name[2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1cccc(-n2cccn2)n1)N1CCC(F)(F)[C@@H](Oc2nc3ccccc3cc2OC(=O)C(F)(F)F)C1
InChIInChI=1S/C25H18F5N5O4/c26-24(27)9-12-34(22(36)17-7-3-8-20(32-17)35-11-4-10-31-35)14-19(24)39-21-18(38-23(37)25(28,29)30)13-15-5-1-2-6-16(15)33-21/h1-8,10-11,13,19H,9,12,14H2/t19-/m0/s1
InChIKeyAXQGSPNVTAYFCK-IBGZPJMESA-N
XLogP4.21
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate (CID 140698141) is [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate is O=C(c1cccc(-n2cccn2)n1)N1CCC(F)(F)[C@@H](Oc2nc3ccccc3cc2OC(=O)C(F)(F)F)C1.
What is the InChIKey of [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is AXQGSPNVTAYFCK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H18F5N5O4/c26-24(27)9-12-34(22(36)17-7-3-8-20(32-17)35-11-4-10-31-35)14-19(24)39-21-18(38-23(37)25(28,29)30)13-15-5-1-2-6-16(15)33-21/h1-8,10-11,13,19H,9,12,14H2/t19-/m0/s1.
What are the key properties of [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
[2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 547.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-4,4-difluoro-1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140698141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).