[2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate

C24H18F5N5O4 — CID 140698107

IUPAC[2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C(=O)N2CCC(F)(F)[C@@H](Oc3nc4ccccc4cc3OC(=O)C(F)(F)F)C2)n2nccc2n1
InChIInChI=1S/C24H18F5N5O4/c1-13-10-16(34-19(31-13)6-8-30-34)21(35)33-9-7-23(25,26)18(12-33)38-20-17(37-22(36)24(27,28)29)11-14-4-2-3-5-15(14)32-20/h2-6,8,10-11,18H,7,9,12H2,1H3/t18-/m0/s1
InChIKeyIVNWHGNRIFULSX-SFHVURJKSA-N
MW535.43 g/mol
LogP3.98
Rot. Bonds4

About [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate

[2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140698107) has the molecular formula C24H18F5N5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
PubChem CID140698107
Molecular FormulaC24H18F5N5O4
Molecular Weight535.43 g/mol
Exact Mass535.13
IUPAC Name[2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(C(=O)N2CCC(F)(F)[C@@H](Oc3nc4ccccc4cc3OC(=O)C(F)(F)F)C2)n2nccc2n1
InChIInChI=1S/C24H18F5N5O4/c1-13-10-16(34-19(31-13)6-8-30-34)21(35)33-9-7-23(25,26)18(12-33)38-20-17(37-22(36)24(27,28)29)11-14-4-2-3-5-15(14)32-20/h2-6,8,10-11,18H,7,9,12H2,1H3/t18-/m0/s1
InChIKeyIVNWHGNRIFULSX-SFHVURJKSA-N
XLogP3.98
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dihydroquinolin-1(2H)-yl[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1111054
N-methyl-4-(quinolin-2-ylmethoxy)-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)benzamide
CID 56596178
(4,4-Difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[1,2-a]pyridin-5-ylmethanone
CID 118504517
[1-Methyl-6-(pyridin-2-ylmethoxy)pyrazolo[5,4-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 76332629
7-(2-Fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550453
(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(2-furanyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]methanone
CID 655084
(E)-4-(2-(2-(3-Methoxyquinolin-2-yl)vinyl)-8-morpholinoimidazo[1,2-b]pyridazin-3-yl)benzoic acid
CID 117728377
US11274108, Example 1-258
CID 164515148
N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide
CID 177372274
N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethoxy)benzamide
CID 177372275
N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-(trifluoromethyl)benzamide
CID 177372276
3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70309424

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate (CID 140698107) is [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate is Cc1cc(C(=O)N2CCC(F)(F)[C@@H](Oc3nc4ccccc4cc3OC(=O)C(F)(F)F)C2)n2nccc2n1.
What is the InChIKey of [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is IVNWHGNRIFULSX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H18F5N5O4/c1-13-10-16(34-19(31-13)6-8-30-34)21(35)33-9-7-23(25,26)18(12-33)38-20-17(37-22(36)24(27,28)29)11-14-4-2-3-5-15(14)32-20/h2-6,8,10-11,18H,7,9,12H2,1H3/t18-/m0/s1.
What are the key properties of [2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate?
[2-[(3S)-4,4-difluoro-1-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 535.43 g/mol, XLogP of 3.98, 4 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-(5-methylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidin-3-yl]oxyquinolin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140698107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).