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

C23H24F5N7O — CID 138624380

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2ncc(C)n2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H24F5N7O/c1-13-4-5-18(35-32-8-15(3)33-35)17(6-13)20(36)34-12-22(24,25)7-14(2)19(34)11-31-21-29-9-16(10-30-21)23(26,27)28/h4-6,8-10,14,19H,7,11-12H2,1-3H3,(H,29,30,31)/t14-,19?/m1/s1
InChIKeyTXPVDJGHYREHPD-MJTSIZKDSA-N
MW509.48 g/mol
LogP4.29
Rot. Bonds5

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone (PubChem CID 138624380) has the molecular formula C23H24F5N7O and a molecular weight of 509.48 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-(4-methyltriazol-2-yl)phenyl]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-(4-methyltriazol-2-yl)phenyl]methanone
PubChem CID138624380
Molecular FormulaC23H24F5N7O
Molecular Weight509.48 g/mol
Exact Mass509.20
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2ncc(C)n2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H24F5N7O/c1-13-4-5-18(35-32-8-15(3)33-35)17(6-13)20(36)34-12-22(24,25)7-14(2)19(34)11-31-21-29-9-16(10-30-21)23(26,27)28/h4-6,8-10,14,19H,7,11-12H2,1-3H3,(H,29,30,31)/t14-,19?/m1/s1
InChIKeyTXPVDJGHYREHPD-MJTSIZKDSA-N
XLogP4.29
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.29
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]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

Bafetinib
CID 11387605
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
Pluripotin
CID 12003241
6-cyclopropyl-N-[4-fluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548285
6-cyclopropyl-N-[4,5-difluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548299
6-cyclopropyl-N-[5-fluoro-2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548376
Type II inhibitor, 2
CID 11518032
6-cyclopropyl-N-[2-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 54760375
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-pyrrolidine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760567
6-cyclopropyl-N-[2-fluoro-6-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548155
6-cyclopropyl-N-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548166
6-cyclopropyl-N-[2-(methylcarbamoyl)-4-propan-2-ylphenyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548174

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-(4-methyltriazol-2-yl)phenyl]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-(4-methyltriazol-2-yl)phenyl]methanone (CID 138624380) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]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-(4-methyltriazol-2-yl)phenyl]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-(4-methyltriazol-2-yl)phenyl]methanone is Cc1ccc(-n2ncc(C)n2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)c1.
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-(4-methyltriazol-2-yl)phenyl]methanone?
The InChIKey is TXPVDJGHYREHPD-MJTSIZKDSA-N. The full InChI is InChI=1S/C23H24F5N7O/c1-13-4-5-18(35-32-8-15(3)33-35)17(6-13)20(36)34-12-22(24,25)7-14(2)19(34)11-31-21-29-9-16(10-30-21)23(26,27)28/h4-6,8-10,14,19H,7,11-12H2,1-3H3,(H,29,30,31)/t14-,19?/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-(4-methyltriazol-2-yl)phenyl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone has a molecular weight of 509.48 g/mol, XLogP of 4.29, 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]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone is sourced from PubChem (CID 138624380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).