6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one

C27H24F3N5O4S — CID 142707095

IUPAC6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3cc(-c4cnc5[nH]c(=O)n(CC6CCOCC6)c5c4)cnc32)cc1
InChIInChI=1S/C27H24F3N5O4S/c1-16-2-4-20(5-3-16)40(37,38)35-15-22(27(28,29)30)21-10-18(13-32-25(21)35)19-11-23-24(31-12-19)33-26(36)34(23)14-17-6-8-39-9-7-17/h2-5,10-13,15,17H,6-9,14H2,1H3,(H,31,33,36)
InChIKeyINNVMYQDQPMRBQ-UHFFFAOYSA-N
MW571.58 g/mol
LogP4.73
Rot. Bonds5

About 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one

6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 142707095) has the molecular formula C27H24F3N5O4S and a molecular weight of 571.58 g/mol. Its IUPAC name is 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID142707095
Molecular FormulaC27H24F3N5O4S
Molecular Weight571.58 g/mol
Exact Mass571.15
IUPAC Name6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3cc(-c4cnc5[nH]c(=O)n(CC6CCOCC6)c5c4)cnc32)cc1
InChIInChI=1S/C27H24F3N5O4S/c1-16-2-4-20(5-3-16)40(37,38)35-15-22(27(28,29)30)21-10-18(13-32-25(21)35)19-11-23-24(31-12-19)33-26(36)34(23)14-17-6-8-39-9-7-17/h2-5,10-13,15,17H,6-9,14H2,1H3,(H,31,33,36)
InChIKeyINNVMYQDQPMRBQ-UHFFFAOYSA-N
XLogP4.73
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one (CID 142707095) is 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one is Cc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3cc(-c4cnc5[nH]c(=O)n(CC6CCOCC6)c5c4)cnc32)cc1.
What is the InChIKey of 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is INNVMYQDQPMRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4S/c1-16-2-4-20(5-3-16)40(37,38)35-15-22(27(28,29)30)21-10-18(13-32-25(21)35)19-11-23-24(31-12-19)33-26(36)34(23)14-17-6-8-39-9-7-17/h2-5,10-13,15,17H,6-9,14H2,1H3,(H,31,33,36).
What are the key properties of 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one?
6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 571.58 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxan-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142707095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).