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

C23H23F5N6O2S — CID 130342044

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2cnc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H23F5N6O2S/c1-12-7-22(24,25)11-34(15(12)8-30-17-10-29-16(9-31-17)23(26,27)28)21(35)19-20(37-13(2)32-19)14-5-4-6-18(33-14)36-3/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,30,31)/t12-,15?/m1/s1
InChIKeyBMWVJZUSLDSVAQ-KEKZHRQWSA-N
MW542.53 g/mol
LogP4.93
Rot. Bonds6

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 130342044) has the molecular formula C23H23F5N6O2S and a molecular weight of 542.53 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID130342044
Molecular FormulaC23H23F5N6O2S
Molecular Weight542.53 g/mol
Exact Mass542.15
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2cnc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H23F5N6O2S/c1-12-7-22(24,25)11-34(15(12)8-30-17-10-29-16(9-31-17)23(26,27)28)21(35)19-20(37-13(2)32-19)14-5-4-6-18(33-14)36-3/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,30,31)/t12-,15?/m1/s1
InChIKeyBMWVJZUSLDSVAQ-KEKZHRQWSA-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 [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-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 [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 130342044) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1cccc(-c2sc(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2cnc(C(F)(F)F)cn2)n1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is BMWVJZUSLDSVAQ-KEKZHRQWSA-N. The full InChI is InChI=1S/C23H23F5N6O2S/c1-12-7-22(24,25)11-34(15(12)8-30-17-10-29-16(9-31-17)23(26,27)28)21(35)19-20(37-13(2)32-19)14-5-4-6-18(33-14)36-3/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,30,31)/t12-,15?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-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 [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(6-methoxy-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130342044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).