[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone

C23H24F5N7O — CID 130342056

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone
SMILESCc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H24F5N7O/c1-13-7-22(24,25)12-35(18(13)10-31-21-29-8-15(9-30-21)23(26,27)28)20(36)19-16(11-34(3)33-19)17-6-4-5-14(2)32-17/h4-6,8-9,11,13,18H,7,10,12H2,1-3H3,(H,29,30,31)/t13-,18?/m1/s1
InChIKeyGIZDAGBYCXJNIE-YJJYDOSJSA-N
MW509.48 g/mol
LogP4.20
Rot. Bonds5

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone (PubChem CID 130342056) has the molecular formula C23H24F5N7O and a molecular weight of 509.48 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-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone
PubChem CID130342056
Molecular FormulaC23H24F5N7O
Molecular Weight509.48 g/mol
Exact Mass509.20
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone
SMILESCc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H24F5N7O/c1-13-7-22(24,25)12-35(18(13)10-31-21-29-8-15(9-30-21)23(26,27)28)20(36)19-16(11-34(3)33-19)17-6-4-5-14(2)32-17/h4-6,8-9,11,13,18H,7,10,12H2,1-3H3,(H,29,30,31)/t13-,18?/m1/s1
InChIKeyGIZDAGBYCXJNIE-YJJYDOSJSA-N
XLogP4.20
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.20
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]-[1-methyl-4-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone (CID 130342056) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone is Cc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1.
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-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone?
The InChIKey is GIZDAGBYCXJNIE-YJJYDOSJSA-N. The full InChI is InChI=1S/C23H24F5N7O/c1-13-7-22(24,25)12-35(18(13)10-31-21-29-8-15(9-30-21)23(26,27)28)20(36)19-16(11-34(3)33-19)17-6-4-5-14(2)32-17/h4-6,8-9,11,13,18H,7,10,12H2,1-3H3,(H,29,30,31)/t13-,18?/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-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone has a molecular weight of 509.48 g/mol, XLogP of 4.20, 5 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]-[1-methyl-4-(6-methyl-2-pyridinyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 130342056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).