5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide

C30H33F3N8O5S — CID 59353268

IUPAC5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide
SMILESCOc1ncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)NS(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C30H33F3N8O5S/c1-19-13-20(2)15-22(14-19)36-29-35-18-24(26(37-29)41-7-5-25(38-41)30(31,32)33)21-16-23(28(45-3)34-17-21)27(42)39-47(43,44)12-4-6-40-8-10-46-11-9-40/h5,7,13-18H,4,6,8-12H2,1-3H3,(H,39,42)(H,35,36,37)
InChIKeyOLBJVWLEISCVTF-UHFFFAOYSA-N
MW674.71 g/mol
LogP3.89
Rot. Bonds11

About 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide

5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide (PubChem CID 59353268) has the molecular formula C30H33F3N8O5S and a molecular weight of 674.71 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide
PubChem CID59353268
Molecular FormulaC30H33F3N8O5S
Molecular Weight674.71 g/mol
Exact Mass674.22
IUPAC Name5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide
SMILESCOc1ncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)NS(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C30H33F3N8O5S/c1-19-13-20(2)15-22(14-19)36-29-35-18-24(26(37-29)41-7-5-25(38-41)30(31,32)33)21-16-23(28(45-3)34-17-21)27(42)39-47(43,44)12-4-6-40-8-10-46-11-9-40/h5,7,13-18H,4,6,8-12H2,1-3H3,(H,39,42)(H,35,36,37)
InChIKeyOLBJVWLEISCVTF-UHFFFAOYSA-N
XLogP3.89
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 53.89
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-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide (CID 59353268) is 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide is COc1ncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)NS(=O)(=O)CCCN1CCOCC1.
What is the InChIKey of 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide?
The InChIKey is OLBJVWLEISCVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O5S/c1-19-13-20(2)15-22(14-19)36-29-35-18-24(26(37-29)41-7-5-25(38-41)30(31,32)33)21-16-23(28(45-3)34-17-21)27(42)39-47(43,44)12-4-6-40-8-10-46-11-9-40/h5,7,13-18H,4,6,8-12H2,1-3H3,(H,39,42)(H,35,36,37).
What are the key properties of 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide?
5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide has a molecular weight of 674.71 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide is sourced from PubChem (CID 59353268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).