3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol

C23H19F2N5O — CID 162502564

IUPAC3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILES[C-]#[N+]c1ccc(-c2cnn(CC(F)(F)C(C)(C)O)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C23H19F2N5O/c1-22(2,31)23(24,25)14-30-13-17(12-28-30)18-8-9-20(26-3)29-21(18)16-7-6-15-5-4-10-27-19(15)11-16/h4-13,31H,14H2,1-2H3
InChIKeyALPZGVPLWVWTLT-UHFFFAOYSA-N
MW419.44 g/mol
LogP5.12
Rot. Bonds5

About 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol

3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 162502564) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID162502564
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILES[C-]#[N+]c1ccc(-c2cnn(CC(F)(F)C(C)(C)O)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C23H19F2N5O/c1-22(2,31)23(24,25)14-30-13-17(12-28-30)18-8-9-20(26-3)29-21(18)16-7-6-15-5-4-10-27-19(15)11-16/h4-13,31H,14H2,1-2H3
InChIKeyALPZGVPLWVWTLT-UHFFFAOYSA-N
XLogP5.12
TPSA68.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(2,2-difluoro-3-hydroxy-3-methylbutyl)pyrazol-4-yl]-6-quinolin-7-ylpyridine-2-carbonitrile
CID 151465416
7-[6-isocyano-3-[1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]quinoline
CID 162502519
7-[3-[5-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]-6-isocyano-2-pyridinyl]quinoline
CID 162502545
7-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
CID 137374115
7-[3-[1-[(3,3-difluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline
CID 137372448
7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(difluoromethoxy)-2-pyridinyl]quinoline
CID 137373638
6-quinolin-7-yl-5-[1-(spiro[2.2]pentan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 151401083
7-[3-[1-(2-cyclopropyl-2-fluoroethyl)pyrazol-4-yl]-6-isocyano-2-pyridinyl]imidazo[1,2-a]pyridine
CID 162491029
5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile
CID 137373863
6-(2H-benzotriazol-5-yl)-5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 137371521
7-[3-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine
CID 137371552
6-quinolin-7-yl-5-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-oxazol-5-yl]pyridine-2-carbonitrile
CID 137388784

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 162502564) is 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol is [C-]#[N+]c1ccc(-c2cnn(CC(F)(F)C(C)(C)O)c2)c(-c2ccc3cccnc3c2)n1.
What is the InChIKey of 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is ALPZGVPLWVWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c1-22(2,31)23(24,25)14-30-13-17(12-28-30)18-8-9-20(26-3)29-21(18)16-7-6-15-5-4-10-27-19(15)11-16/h4-13,31H,14H2,1-2H3.
What are the key properties of 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol?
3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 419.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[4-(6-isocyano-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 162502564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).