4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one

C22H22F4N6O — CID 58257099

IUPAC4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(=O)CC4)cc3F)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C22H22F4N6O/c1-11-7-18(17(23)9-15(11)13-3-5-14(33)6-4-13)28-21-27-10-16(22(24,25)26)20(30-21)29-19-8-12(2)31-32-19/h7-10,13H,3-6H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyNQFMDGFCWFMOPU-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.69
Rot. Bonds5

About 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one

4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one (PubChem CID 58257099) has the molecular formula C22H22F4N6O and a molecular weight of 462.45 g/mol. Its IUPAC name is 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one
PubChem CID58257099
Molecular FormulaC22H22F4N6O
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Name4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(=O)CC4)cc3F)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C22H22F4N6O/c1-11-7-18(17(23)9-15(11)13-3-5-14(33)6-4-13)28-21-27-10-16(22(24,25)26)20(30-21)29-19-8-12(2)31-32-19/h7-10,13H,3-6H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyNQFMDGFCWFMOPU-UHFFFAOYSA-N
XLogP5.69
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one?
The IUPAC name of 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one (CID 58257099) is 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one.
What is the SMILES notation for 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one?
The canonical SMILES for 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCC(=O)CC4)cc3F)ncc2C(F)(F)F)n[nH]1.
What is the InChIKey of 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one?
The InChIKey is NQFMDGFCWFMOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O/c1-11-7-18(17(23)9-15(11)13-3-5-14(33)6-4-13)28-21-27-10-16(22(24,25)26)20(30-21)29-19-8-12(2)31-32-19/h7-10,13H,3-6H2,1-2H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one?
4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one has a molecular weight of 462.45 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one is sourced from PubChem (CID 58257099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).