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

C23H22F5N5OS — CID 138624408

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccccn2)s1
InChIInChI=1S/C23H22F5N5OS/c1-13-8-22(24,25)12-33(18(13)11-32-21-30-9-15(10-31-21)23(26,27)28)20(34)16-7-14(2)35-19(16)17-5-3-4-6-29-17/h3-7,9-10,13,18H,8,11-12H2,1-2H3,(H,30,31,32)/t13-,18?/m1/s1
InChIKeyGVRNCBAIDNTFGJ-YJJYDOSJSA-N
MW511.52 g/mol
LogP5.53
Rot. Bonds5

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone (PubChem CID 138624408) has the molecular formula C23H22F5N5OS and a molecular weight of 511.52 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone
PubChem CID138624408
Molecular FormulaC23H22F5N5OS
Molecular Weight511.52 g/mol
Exact Mass511.15
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccccn2)s1
InChIInChI=1S/C23H22F5N5OS/c1-13-8-22(24,25)12-33(18(13)11-32-21-30-9-15(10-31-21)23(26,27)28)20(34)16-7-14(2)35-19(16)17-5-3-4-6-29-17/h3-7,9-10,13,18H,8,11-12H2,1-2H3,(H,30,31,32)/t13-,18?/m1/s1
InChIKeyGVRNCBAIDNTFGJ-YJJYDOSJSA-N
XLogP5.53
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 55.53
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]-(5-methyl-2-pyridin-2-ylthiophen-3-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]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone (CID 138624408) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-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]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c(-c2ccccn2)s1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone?
The InChIKey is GVRNCBAIDNTFGJ-YJJYDOSJSA-N. The full InChI is InChI=1S/C23H22F5N5OS/c1-13-8-22(24,25)12-33(18(13)11-32-21-30-9-15(10-31-21)23(26,27)28)20(34)16-7-14(2)35-19(16)17-5-3-4-6-29-17/h3-7,9-10,13,18H,8,11-12H2,1-2H3,(H,30,31,32)/t13-,18?/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]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone has a molecular weight of 511.52 g/mol, XLogP of 5.53, 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]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 138624408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).