5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide

C26H26F3N7O6S — CID 59353601

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)C(C)C)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C26H26F3N7O6S/c1-14(2)43(38,39)35-23(37)19-8-15(12-30-24(19)42-5)20-13-31-25(32-16-9-17(40-3)11-18(10-16)41-4)33-22(20)36-7-6-21(34-36)26(27,28)29/h6-14H,1-5H3,(H,35,37)(H,31,32,33)
InChIKeyYATLAYAUCLBALN-UHFFFAOYSA-N
MW621.60 g/mol
LogP3.98
Rot. Bonds10

About 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide (PubChem CID 59353601) has the molecular formula C26H26F3N7O6S and a molecular weight of 621.60 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide
PubChem CID59353601
Molecular FormulaC26H26F3N7O6S
Molecular Weight621.60 g/mol
Exact Mass621.16
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)C(C)C)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C26H26F3N7O6S/c1-14(2)43(38,39)35-23(37)19-8-15(12-30-24(19)42-5)20-13-31-25(32-16-9-17(40-3)11-18(10-16)41-4)33-22(20)36-7-6-21(34-36)26(27,28)29/h6-14H,1-5H3,(H,35,37)(H,31,32,33)
InChIKeyYATLAYAUCLBALN-UHFFFAOYSA-N
XLogP3.98
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide (CID 59353601) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NS(=O)(=O)C(C)C)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide?
The InChIKey is YATLAYAUCLBALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O6S/c1-14(2)43(38,39)35-23(37)19-8-15(12-30-24(19)42-5)20-13-31-25(32-16-9-17(40-3)11-18(10-16)41-4)33-22(20)36-7-6-21(34-36)26(27,28)29/h6-14H,1-5H3,(H,35,37)(H,31,32,33).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide has a molecular weight of 621.60 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-propan-2-ylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 59353601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).