5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C26H26F3N5O4S — CID 90646845

IUPAC5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCOc1ncnc(C(F)(F)F)c1-c1ccc2c(n1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H26F3N5O4S/c1-38-23-20(22(26(27,28)29)31-15-32-23)18-9-10-19-21(33-18)25(11-3-4-12-25)14-34(19)24(35)30-13-16-5-7-17(8-6-16)39(2,36)37/h5-10,15H,3-4,11-14H2,1-2H3,(H,30,35)
InChIKeyYEEKHJHEEYYDEG-UHFFFAOYSA-N
MW561.59 g/mol
LogP4.51
Rot. Bonds5

About 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646845) has the molecular formula C26H26F3N5O4S and a molecular weight of 561.59 g/mol. Its IUPAC name is 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
PubChem CID90646845
Molecular FormulaC26H26F3N5O4S
Molecular Weight561.59 g/mol
Exact Mass561.17
IUPAC Name5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCOc1ncnc(C(F)(F)F)c1-c1ccc2c(n1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H26F3N5O4S/c1-38-23-20(22(26(27,28)29)31-15-32-23)18-9-10-19-21(33-18)25(11-3-4-12-25)14-34(19)24(35)30-13-16-5-7-17(8-6-16)39(2,36)37/h5-10,15H,3-4,11-14H2,1-2H3,(H,30,35)
InChIKeyYEEKHJHEEYYDEG-UHFFFAOYSA-N
XLogP4.51
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646845) is 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is COc1ncnc(C(F)(F)F)c1-c1ccc2c(n1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is YEEKHJHEEYYDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4S/c1-38-23-20(22(26(27,28)29)31-15-32-23)18-9-10-19-21(33-18)25(11-3-4-12-25)14-34(19)24(35)30-13-16-5-7-17(8-6-16)39(2,36)37/h5-10,15H,3-4,11-14H2,1-2H3,(H,30,35).
What are the key properties of 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).