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

C23H23F5N6OS — CID 130341798

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H23F5N6OS/c1-12-7-22(24,25)11-34(17(12)10-31-21-29-8-15(9-30-21)23(26,27)28)20(35)18-19(36-14(3)33-18)16-6-4-5-13(2)32-16/h4-6,8-9,12,17H,7,10-11H2,1-3H3,(H,29,30,31)/t12-,17?/m1/s1
InChIKeyFDRHYCOBFAWBCZ-MTATWXBHSA-N
MW526.54 g/mol
LogP5.23
Rot. Bonds5

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone (PubChem CID 130341798) has the molecular formula C23H23F5N6OS and a molecular weight of 526.54 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
PubChem CID130341798
Molecular FormulaC23H23F5N6OS
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H23F5N6OS/c1-12-7-22(24,25)11-34(17(12)10-31-21-29-8-15(9-30-21)23(26,27)28)20(35)18-19(36-14(3)33-18)16-6-4-5-13(2)32-16/h4-6,8-9,12,17H,7,10-11H2,1-3H3,(H,29,30,31)/t12-,17?/m1/s1
InChIKeyFDRHYCOBFAWBCZ-MTATWXBHSA-N
XLogP5.23
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.23
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]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-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]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone (CID 130341798) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-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]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone is Cc1cccc(-c2sc(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]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is FDRHYCOBFAWBCZ-MTATWXBHSA-N. The full InChI is InChI=1S/C23H23F5N6OS/c1-12-7-22(24,25)11-34(17(12)10-31-21-29-8-15(9-30-21)23(26,27)28)20(35)18-19(36-14(3)33-18)16-6-4-5-13(2)32-16/h4-6,8-9,12,17H,7,10-11H2,1-3H3,(H,29,30,31)/t12-,17?/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]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 526.54 g/mol, XLogP of 5.23, 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]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130341798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).