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

C23H23F5N6OS — CID 130341810

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ncccc2C)s1
InChIInChI=1S/C23H23F5N6OS/c1-12-5-4-6-29-17(12)19-18(33-14(3)36-19)20(35)34-11-22(24,25)7-13(2)16(34)10-32-21-30-8-15(9-31-21)23(26,27)28/h4-6,8-9,13,16H,7,10-11H2,1-3H3,(H,30,31,32)/t13-,16?/m1/s1
InChIKeyFYUURWLAHHANOR-JBZHPUCOSA-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-(3-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-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone (PubChem CID 130341810) 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-(3-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-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
PubChem CID130341810
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-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ncccc2C)s1
InChIInChI=1S/C23H23F5N6OS/c1-12-5-4-6-29-17(12)19-18(33-14(3)36-19)20(35)34-11-22(24,25)7-13(2)16(34)10-32-21-30-8-15(9-31-21)23(26,27)28/h4-6,8-9,13,16H,7,10-11H2,1-3H3,(H,30,31,32)/t13-,16?/m1/s1
InChIKeyFYUURWLAHHANOR-JBZHPUCOSA-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-(3-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-(3-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-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone (CID 130341810) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-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-(3-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-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ncccc2C)s1.
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-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is FYUURWLAHHANOR-JBZHPUCOSA-N. The full InChI is InChI=1S/C23H23F5N6OS/c1-12-5-4-6-29-17(12)19-18(33-14(3)36-19)20(35)34-11-22(24,25)7-13(2)16(34)10-32-21-30-8-15(9-31-21)23(26,27)28/h4-6,8-9,13,16H,7,10-11H2,1-3H3,(H,30,31,32)/t13-,16?/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-(3-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-(3-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-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).