3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide

C25H21ClFN3O3S — CID 162358912

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ccc(F)cc4)c3n2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21ClFN3O3S/c1-25(12-13-34(32,33)15-25)29-24(31)22-11-10-19-20(18-4-2-3-5-21(18)26)14-30(23(19)28-22)17-8-6-16(27)7-9-17/h2-11,14H,12-13,15H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyJHHYLJAWBSVCKF-VWLOTQADSA-N
MW497.98 g/mol
LogP4.79
Rot. Bonds4

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 162358912) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID162358912
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ccc(F)cc4)c3n2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21ClFN3O3S/c1-25(12-13-34(32,33)15-25)29-24(31)22-11-10-19-20(18-4-2-3-5-21(18)26)14-30(23(19)28-22)17-8-6-16(27)7-9-17/h2-11,14H,12-13,15H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyJHHYLJAWBSVCKF-VWLOTQADSA-N
XLogP4.79
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 162358912) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2ccc3c(-c4ccccc4Cl)cn(-c4ccc(F)cc4)c3n2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is JHHYLJAWBSVCKF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-25(12-13-34(32,33)15-25)29-24(31)22-11-10-19-20(18-4-2-3-5-21(18)26)14-30(23(19)28-22)17-8-6-16(27)7-9-17/h2-11,14H,12-13,15H2,1H3,(H,29,31)/t25-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).