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

C24H25F5N6O — CID 138624389

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone
SMILESCc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H25F5N6O/c1-14-5-4-6-16(7-14)18-12-34(3)33-20(18)21(36)35-13-23(25,26)8-15(2)19(35)11-32-22-30-9-17(10-31-22)24(27,28)29/h4-7,9-10,12,15,19H,8,11,13H2,1-3H3,(H,30,31,32)/t15-,19?/m1/s1
InChIKeyIZSZWEMDNFEKMB-NYRJJRHWSA-N
MW508.50 g/mol
LogP4.80
Rot. Bonds5

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone (PubChem CID 138624389) has the molecular formula C24H25F5N6O and a molecular weight of 508.50 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone
PubChem CID138624389
Molecular FormulaC24H25F5N6O
Molecular Weight508.50 g/mol
Exact Mass508.20
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone
SMILESCc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H25F5N6O/c1-14-5-4-6-16(7-14)18-12-34(3)33-20(18)21(36)35-13-23(25,26)8-15(2)19(35)11-32-22-30-9-17(10-31-22)24(27,28)29/h4-7,9-10,12,15,19H,8,11,13H2,1-3H3,(H,30,31,32)/t15-,19?/m1/s1
InChIKeyIZSZWEMDNFEKMB-NYRJJRHWSA-N
XLogP4.80
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-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]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone (CID 138624389) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-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]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone is Cc1cccc(-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]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone?
The InChIKey is IZSZWEMDNFEKMB-NYRJJRHWSA-N. The full InChI is InChI=1S/C24H25F5N6O/c1-14-5-4-6-16(7-14)18-12-34(3)33-20(18)21(36)35-13-23(25,26)8-15(2)19(35)11-32-22-30-9-17(10-31-22)24(27,28)29/h4-7,9-10,12,15,19H,8,11,13H2,1-3H3,(H,30,31,32)/t15-,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]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone has a molecular weight of 508.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 138624389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).