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

C24H23F5N6O — CID 130341533

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ccccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C24H23F5N6O/c1-14-9-23(25,26)13-35(19(14)12-33-22-31-10-16(11-32-22)24(27,28)29)21(36)20-17(7-6-15(2)34-20)18-5-3-4-8-30-18/h3-8,10-11,14,19H,9,12-13H2,1-2H3,(H,31,32,33)/t14-,19?/m1/s1
InChIKeyWPBHFNLFODBHKA-MJTSIZKDSA-N
MW506.48 g/mol
LogP4.86
Rot. Bonds5

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone (PubChem CID 130341533) has the molecular formula C24H23F5N6O and a molecular weight of 506.48 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone
PubChem CID130341533
Molecular FormulaC24H23F5N6O
Molecular Weight506.48 g/mol
Exact Mass506.19
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ccccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C24H23F5N6O/c1-14-9-23(25,26)13-35(19(14)12-33-22-31-10-16(11-32-22)24(27,28)29)21(36)20-17(7-6-15(2)34-20)18-5-3-4-8-30-18/h3-8,10-11,14,19H,9,12-13H2,1-2H3,(H,31,32,33)/t14-,19?/m1/s1
InChIKeyWPBHFNLFODBHKA-MJTSIZKDSA-N
XLogP4.86
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.86
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]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)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]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone (CID 130341533) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ccccn2)c(C(=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]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone?
The InChIKey is WPBHFNLFODBHKA-MJTSIZKDSA-N. The full InChI is InChI=1S/C24H23F5N6O/c1-14-9-23(25,26)13-35(19(14)12-33-22-31-10-16(11-32-22)24(27,28)29)21(36)20-17(7-6-15(2)34-20)18-5-3-4-8-30-18/h3-8,10-11,14,19H,9,12-13H2,1-2H3,(H,31,32,33)/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]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone has a molecular weight of 506.48 g/mol, XLogP of 4.86, 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]-(6-methyl-3-pyridin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 130341533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).