7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline

C23H15F4N5 — CID 162502545

IUPAC7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline
SMILES[C-]#[N+]c1ccc(-c2cnn(CC3(C(F)(F)F)CC3)c2F)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C23H15F4N5/c1-28-19-7-6-16(20(31-19)15-5-4-14-3-2-10-29-18(14)11-15)17-12-30-32(21(17)24)13-22(8-9-22)23(25,26)27/h2-7,10-12H,8-9,13H2
InChIKeyOAFKBAMJQBMZTP-UHFFFAOYSA-N
MW437.40 g/mol
LogP6.19
Rot. Bonds4

About 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline

7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline (PubChem CID 162502545) has the molecular formula C23H15F4N5 and a molecular weight of 437.40 g/mol. Its IUPAC name is 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline.

Molecular Properties

Compound Name7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline
PubChem CID162502545
Molecular FormulaC23H15F4N5
Molecular Weight437.40 g/mol
Exact Mass437.13
IUPAC Name7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline
SMILES[C-]#[N+]c1ccc(-c2cnn(CC3(C(F)(F)F)CC3)c2F)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C23H15F4N5/c1-28-19-7-6-16(20(31-19)15-5-4-14-3-2-10-29-18(14)11-15)17-12-30-32(21(17)24)13-22(8-9-22)23(25,26)27/h2-7,10-12H,8-9,13H2
InChIKeyOAFKBAMJQBMZTP-UHFFFAOYSA-N
XLogP6.19
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.40
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline with MolForge

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Related Compounds

3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 162502564
7-[6-isocyano-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]quinoline
CID 162502519
7-[4-chloro-3-[5-fluoro-1-(3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]quinoline
CID 162502557
5-fluoro-4-quinolin-7-ylpyrimidin-2-amine
CID 81221984
5-fluoro-2-quinolin-7-ylaniline
CID 107626733
7-[3-[1-[(3,3-difluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline
CID 137372448
5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile
CID 151465416
6-quinolin-7-yl-5-[1-(spiro[2.2]pentan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 151401083
3-methyl-4-quinolin-7-ylaniline
CID 81224279
5-fluoro-2-quinolin-7-ylbenzoic acid
CID 81223879
7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(difluoromethoxy)-2-pyridinyl]quinoline
CID 137373638
3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline
CID 135153240

Frequently Asked Questions

What is the IUPAC name of 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline?
The IUPAC name of 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline (CID 162502545) is 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline.
What is the SMILES notation for 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline?
The canonical SMILES for 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline is [C-]#[N+]c1ccc(-c2cnn(CC3(C(F)(F)F)CC3)c2F)c(-c2ccc3cccnc3c2)n1.
What is the InChIKey of 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline?
The InChIKey is OAFKBAMJQBMZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N5/c1-28-19-7-6-16(20(31-19)15-5-4-14-3-2-10-29-18(14)11-15)17-12-30-32(21(17)24)13-22(8-9-22)23(25,26)27/h2-7,10-12H,8-9,13H2.
What are the key properties of 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline?
7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline has a molecular weight of 437.40 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline is sourced from PubChem (CID 162502545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).