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

C21H20ClF5N8O — CID 138624422

IUPAC[5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)nc2-c2ccc(Cl)cn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H20ClF5N8O/c1-11-5-20(23,24)10-35(15(11)9-31-19-29-6-12(7-30-19)21(25,26)27)18(36)17-16(32-34(2)33-17)14-4-3-13(22)8-28-14/h3-4,6-8,11,15H,5,9-10H2,1-2H3,(H,29,30,31)/t11-,15-/m1/s1
InChIKeySIBUGFDXKIZXFH-IAQYHMDHSA-N
MW530.89 g/mol
LogP3.94
Rot. Bonds5

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

[5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 138624422) has the molecular formula C21H20ClF5N8O and a molecular weight of 530.89 g/mol. Its IUPAC name is [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID138624422
Molecular FormulaC21H20ClF5N8O
Molecular Weight530.89 g/mol
Exact Mass530.14
IUPAC Name[5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)nc2-c2ccc(Cl)cn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H20ClF5N8O/c1-11-5-20(23,24)10-35(15(11)9-31-19-29-6-12(7-30-19)21(25,26)27)18(36)17-16(32-34(2)33-17)14-4-3-13(22)8-28-14/h3-4,6-8,11,15H,5,9-10H2,1-2H3,(H,29,30,31)/t11-,15-/m1/s1
InChIKeySIBUGFDXKIZXFH-IAQYHMDHSA-N
XLogP3.94
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.89
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[3-(5-chloro-2-pyridinyl)-1-methylpyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329352
N-[3-(6-chloro-2-pyridinyl)-1-methylpyrazol-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329354
6-Chloro-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid (1-methyl-5-methylcarbamoyl-1H-pyrazol-4-yl)-amide
CID 54760195
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-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548263
6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 58548296
6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 84973158
6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 84973159
N-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
CID 156019968
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[[5-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 162520090
4-N-[(6-chloro-3-pyridinyl)methyl]-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 87381292
[6-methyl-3-(4-methylpyrazol-1-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 73352183

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 138624422) is [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)nc2-c2ccc(Cl)cn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is SIBUGFDXKIZXFH-IAQYHMDHSA-N. The full InChI is InChI=1S/C21H20ClF5N8O/c1-11-5-20(23,24)10-35(15(11)9-31-19-29-6-12(7-30-19)21(25,26)27)18(36)17-16(32-34(2)33-17)14-4-3-13(22)8-28-14/h3-4,6-8,11,15H,5,9-10H2,1-2H3,(H,29,30,31)/t11-,15-/m1/s1.
What are the key properties of [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 530.89 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-pyridinyl)-2-methyltriazol-4-yl]-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 138624422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).