[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone

C25H23F4N3O2 — CID 40737853

IUPAC[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
SMILESCc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2c1
InChIInChI=1S/C25H23F4N3O2/c1-13(2)15-5-7-16(8-6-15)20-11-18(17-10-14(3)4-9-19(17)30-20)23(33)32-25(34,24(28)29)12-21(31-32)22(26)27/h4-11,13,22,24,34H,12H2,1-3H3/t25-/m0/s1
InChIKeyZHNLFKDGRJMOHO-VWLOTQADSA-N
MW473.47 g/mol
LogP5.75
Rot. Bonds5

About [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone (PubChem CID 40737853) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
PubChem CID40737853
Molecular FormulaC25H23F4N3O2
Molecular Weight473.47 g/mol
Exact Mass473.17
IUPAC Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
SMILESCc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2c1
InChIInChI=1S/C25H23F4N3O2/c1-13(2)15-5-7-16(8-6-15)20-11-18(17-10-14(3)4-9-19(17)30-20)23(33)32-25(34,24(28)29)12-21(31-32)22(26)27/h4-11,13,22,24,34H,12H2,1-3H3/t25-/m0/s1
InChIKeyZHNLFKDGRJMOHO-VWLOTQADSA-N
XLogP5.75
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
CID 40737820
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 5205838
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone
CID 3450418
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone
CID 28964118
[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4283982
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 3331217
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 17087821
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 40619085
6-methyl-N-(3-morpholin-4-ylpropyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3500045
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 42749728
6-methyl-2-(4-pyrrolidin-1-ylphenyl)quinoline-4-carboxylic acid
CID 168514407
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromophenyl)methanone
CID 4119354

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone (CID 40737853) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone is Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2c1.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone?
The InChIKey is ZHNLFKDGRJMOHO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c1-13(2)15-5-7-16(8-6-15)20-11-18(17-10-14(3)4-9-19(17)30-20)23(33)32-25(34,24(28)29)12-21(31-32)22(26)27/h4-11,13,22,24,34H,12H2,1-3H3/t25-/m0/s1.
What are the key properties of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone has a molecular weight of 473.47 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 40737853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).