5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide

C27H28F3N7O8S2 — CID 59353502

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OCCCS(C)(=O)=O)c(C(=O)NS(C)(=O)=O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C27H28F3N7O8S2/c1-43-18-11-17(12-19(13-18)44-2)33-26-32-15-21(23(34-26)37-7-6-22(35-37)27(28,29)30)16-10-20(24(38)36-47(4,41)42)25(31-14-16)45-8-5-9-46(3,39)40/h6-7,10-15H,5,8-9H2,1-4H3,(H,36,38)(H,32,33,34)
InChIKeyFBWAPQUBLKALRP-UHFFFAOYSA-N
MW699.69 g/mol
LogP3.01
Rot. Bonds13

About 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide (PubChem CID 59353502) has the molecular formula C27H28F3N7O8S2 and a molecular weight of 699.69 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide
PubChem CID59353502
Molecular FormulaC27H28F3N7O8S2
Molecular Weight699.69 g/mol
Exact Mass699.14
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncc(-c3cnc(OCCCS(C)(=O)=O)c(C(=O)NS(C)(=O)=O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C27H28F3N7O8S2/c1-43-18-11-17(12-19(13-18)44-2)33-26-32-15-21(23(34-26)37-7-6-22(35-37)27(28,29)30)16-10-20(24(38)36-47(4,41)42)25(31-14-16)45-8-5-9-46(3,39)40/h6-7,10-15H,5,8-9H2,1-4H3,(H,36,38)(H,32,33,34)
InChIKeyFBWAPQUBLKALRP-UHFFFAOYSA-N
XLogP3.01
TPSA193.59 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.69
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide (CID 59353502) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide is COc1cc(Nc2ncc(-c3cnc(OCCCS(C)(=O)=O)c(C(=O)NS(C)(=O)=O)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]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide?
The InChIKey is FBWAPQUBLKALRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O8S2/c1-43-18-11-17(12-19(13-18)44-2)33-26-32-15-21(23(34-26)37-7-6-22(35-37)27(28,29)30)16-10-20(24(38)36-47(4,41)42)25(31-14-16)45-8-5-9-46(3,39)40/h6-7,10-15H,5,8-9H2,1-4H3,(H,36,38)(H,32,33,34).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide?
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide has a molecular weight of 699.69 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 14 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]-N-methylsulfonyl-2-(3-methylsulfonylpropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 59353502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).