[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone

C24H25F5N6O2 — CID 130341796

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone
SMILESCOc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H25F5N6O2/c1-14-8-23(25,26)13-35(19(14)11-32-22-30-9-16(10-31-22)24(27,28)29)21(36)20-18(12-34(2)33-20)15-5-4-6-17(7-15)37-3/h4-7,9-10,12,14,19H,8,11,13H2,1-3H3,(H,30,31,32)/t14-,19?/m1/s1
InChIKeyZYTSQTCNMVPOEH-MJTSIZKDSA-N
MW524.49 g/mol
LogP4.50
Rot. Bonds6

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone (PubChem CID 130341796) has the molecular formula C24H25F5N6O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone
PubChem CID130341796
Molecular FormulaC24H25F5N6O2
Molecular Weight524.49 g/mol
Exact Mass524.20
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone
SMILESCOc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H25F5N6O2/c1-14-8-23(25,26)13-35(19(14)11-32-22-30-9-16(10-31-22)24(27,28)29)21(36)20-18(12-34(2)33-20)15-5-4-6-17(7-15)37-3/h4-7,9-10,12,14,19H,8,11,13H2,1-3H3,(H,30,31,32)/t14-,19?/m1/s1
InChIKeyZYTSQTCNMVPOEH-MJTSIZKDSA-N
XLogP4.50
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone (CID 130341796) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone is COc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone?
The InChIKey is ZYTSQTCNMVPOEH-MJTSIZKDSA-N. The full InChI is InChI=1S/C24H25F5N6O2/c1-14-8-23(25,26)13-35(19(14)11-32-22-30-9-16(10-31-22)24(27,28)29)21(36)20-18(12-34(2)33-20)15-5-4-6-17(7-15)37-3/h4-7,9-10,12,14,19H,8,11,13H2,1-3H3,(H,30,31,32)/t14-,19?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 524.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 130341796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).