3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one

C24H27F3N6O — CID 148594028

IUPAC3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C24H27F3N6O/c1-16-13-18(21-7-10-28-23(31-21)30-20-14-29-32(2)15-20)4-3-17(16)5-6-22(34)33-11-8-19(9-12-33)24(25,26)27/h3-4,7,10,13-15,19H,5-6,8-9,11-12H2,1-2H3,(H,28,30,31)
InChIKeyNBFBKMRVIRCPFR-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.66
Rot. Bonds6

About 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 148594028) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID148594028
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C24H27F3N6O/c1-16-13-18(21-7-10-28-23(31-21)30-20-14-29-32(2)15-20)4-3-17(16)5-6-22(34)33-11-8-19(9-12-33)24(25,26)27/h3-4,7,10,13-15,19H,5-6,8-9,11-12H2,1-2H3,(H,28,30,31)
InChIKeyNBFBKMRVIRCPFR-UHFFFAOYSA-N
XLogP4.66
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 148594028) is 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is NBFBKMRVIRCPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-16-13-18(21-7-10-28-23(31-21)30-20-14-29-32(2)15-20)4-3-17(16)5-6-22(34)33-11-8-19(9-12-33)24(25,26)27/h3-4,7,10,13-15,19H,5-6,8-9,11-12H2,1-2H3,(H,28,30,31).
What are the key properties of 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 472.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 148594028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).