1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C31H26ClF3N4O4S — CID 135332427

IUPAC1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4ccc(C(F)(F)F)c(Cl)c4)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1
InChIInChI=1S/C31H26ClF3N4O4S/c1-20-2-5-24(6-3-20)44(41,42)39-19-26(25-16-23(17-36-30(25)39)37-10-12-43-13-11-37)22-8-9-38(29(40)15-22)18-21-4-7-27(28(32)14-21)31(33,34)35/h2-9,14-17,19H,10-13,18H2,1H3
InChIKeyREUMWNJFTCUDPI-UHFFFAOYSA-N
MW643.09 g/mol
LogP5.97
Rot. Bonds6

About 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 135332427) has the molecular formula C31H26ClF3N4O4S and a molecular weight of 643.09 g/mol. Its IUPAC name is 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
PubChem CID135332427
Molecular FormulaC31H26ClF3N4O4S
Molecular Weight643.09 g/mol
Exact Mass642.13
IUPAC Name1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4ccc(C(F)(F)F)c(Cl)c4)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1
InChIInChI=1S/C31H26ClF3N4O4S/c1-20-2-5-24(6-3-20)44(41,42)39-19-26(25-16-23(17-36-30(25)39)37-10-12-43-13-11-37)22-8-9-38(29(40)15-22)18-21-4-7-27(28(32)14-21)31(33,34)35/h2-9,14-17,19H,10-13,18H2,1H3
InChIKeyREUMWNJFTCUDPI-UHFFFAOYSA-N
XLogP5.97
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.09
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The IUPAC name of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 135332427) is 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The canonical SMILES for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4ccc(C(F)(F)F)c(Cl)c4)c(=O)c3)c3cc(N4CCOCC4)cnc32)cc1.
What is the InChIKey of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The InChIKey is REUMWNJFTCUDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N4O4S/c1-20-2-5-24(6-3-20)44(41,42)39-19-26(25-16-23(17-36-30(25)39)37-10-12-43-13-11-37)22-8-9-38(29(40)15-22)18-21-4-7-27(28(32)14-21)31(33,34)35/h2-9,14-17,19H,10-13,18H2,1H3.
What are the key properties of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 643.09 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 135332427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).