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

C23H23F5N6O2S — CID 130342211

IUPAC[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)nc1
InChIInChI=1S/C23H23F5N6O2S/c1-12-6-22(24,25)11-34(17(12)10-32-21-30-7-14(8-31-21)23(26,27)28)20(35)18-19(37-13(2)33-18)16-5-4-15(36-3)9-29-16/h4-5,7-9,12,17H,6,10-11H2,1-3H3,(H,30,31,32)/t12-,17-/m1/s1
InChIKeyJRCHVLHKNWPBMC-SJKOYZFVSA-N
MW542.53 g/mol
LogP4.93
Rot. Bonds6

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

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 130342211) has the molecular formula C23H23F5N6O2S and a molecular weight of 542.53 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID130342211
Molecular FormulaC23H23F5N6O2S
Molecular Weight542.53 g/mol
Exact Mass542.15
IUPAC Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)nc1
InChIInChI=1S/C23H23F5N6O2S/c1-12-6-22(24,25)11-34(17(12)10-32-21-30-7-14(8-31-21)23(26,27)28)20(35)18-19(37-13(2)33-18)16-5-4-15(36-3)9-29-16/h4-5,7-9,12,17H,6,10-11H2,1-3H3,(H,30,31,32)/t12-,17-/m1/s1
InChIKeyJRCHVLHKNWPBMC-SJKOYZFVSA-N
XLogP4.93
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 130342211) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1ccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)nc1.
What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is JRCHVLHKNWPBMC-SJKOYZFVSA-N. The full InChI is InChI=1S/C23H23F5N6O2S/c1-12-6-22(24,25)11-34(17(12)10-32-21-30-7-14(8-31-21)23(26,27)28)20(35)18-19(37-13(2)33-18)16-5-4-15(36-3)9-29-16/h4-5,7-9,12,17H,6,10-11H2,1-3H3,(H,30,31,32)/t12-,17-/m1/s1.
What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 542.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130342211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).