N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid

C38H36ClF6N7O5 — CID 126596566

IUPACN-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2cccc(Cl)c2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ncc21
InChIInChI=1S/C26H23ClF3N5O2.C12H13F3N2O3/c1-26(2,30)25(37)33-12-14-7-18(22(23(28)29)32-11-14)24(36)34-21-10-16-9-19(35(3)20(16)13-31-21)15-5-4-6-17(27)8-15;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h4-11,13,23H,12H2,1-3H3,(H,33,37)(H,31,34,36);3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyFQJVKPLTUKTDBA-UHFFFAOYSA-N
MW820.19 g/mol
LogP7.92
Rot. Bonds12

About N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid

N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 126596566) has the molecular formula C38H36ClF6N7O5 and a molecular weight of 820.19 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID126596566
Molecular FormulaC38H36ClF6N7O5
Molecular Weight820.19 g/mol
Exact Mass819.24
IUPAC NameN-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2cccc(Cl)c2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ncc21
InChIInChI=1S/C26H23ClF3N5O2.C12H13F3N2O3/c1-26(2,30)25(37)33-12-14-7-18(22(23(28)29)32-11-14)24(36)34-21-10-16-9-19(35(3)20(16)13-31-21)15-5-4-6-17(27)8-15;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h4-11,13,23H,12H2,1-3H3,(H,33,37)(H,31,34,36);3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyFQJVKPLTUKTDBA-UHFFFAOYSA-N
XLogP7.92
TPSA168.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.19
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid (CID 126596566) is N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2cccc(Cl)c2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ncc21.
What is the InChIKey of N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is FQJVKPLTUKTDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O2.C12H13F3N2O3/c1-26(2,30)25(37)33-12-14-7-18(22(23(28)29)32-11-14)24(36)34-21-10-16-9-19(35(3)20(16)13-31-21)15-5-4-6-17(27)8-15;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h4-11,13,23H,12H2,1-3H3,(H,33,37)(H,31,34,36);3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 820.19 g/mol, XLogP of 7.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 126596566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).