N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide

C27H25ClF3N5O2 — CID 118466575

IUPACN-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
SMILESCCn1c(-c2cccc(Cl)c2)cc2nc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
InChIInChI=1S/C27H25ClF3N5O2/c1-4-36-20-8-9-22(34-19(20)12-21(36)16-6-5-7-17(28)11-16)35-25(37)18-10-15(13-32-23(18)24(29)30)14-33-26(38)27(2,3)31/h5-13,24H,4,14H2,1-3H3,(H,33,38)(H,34,35,37)
InChIKeyDXPCSEBCKXUVMV-UHFFFAOYSA-N
MW543.98 g/mol
LogP6.33
Rot. Bonds8

About N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide

N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide (PubChem CID 118466575) has the molecular formula C27H25ClF3N5O2 and a molecular weight of 543.98 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
PubChem CID118466575
Molecular FormulaC27H25ClF3N5O2
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC NameN-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
SMILESCCn1c(-c2cccc(Cl)c2)cc2nc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
InChIInChI=1S/C27H25ClF3N5O2/c1-4-36-20-8-9-22(34-19(20)12-21(36)16-6-5-7-17(28)11-16)35-25(37)18-10-15(13-32-23(18)24(29)30)14-33-26(38)27(2,3)31/h5-13,24H,4,14H2,1-3H3,(H,33,38)(H,34,35,37)
InChIKeyDXPCSEBCKXUVMV-UHFFFAOYSA-N
XLogP6.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide (CID 118466575) is N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide is CCn1c(-c2cccc(Cl)c2)cc2nc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.
What is the InChIKey of N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The InChIKey is DXPCSEBCKXUVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O2/c1-4-36-20-8-9-22(34-19(20)12-21(36)16-6-5-7-17(28)11-16)35-25(37)18-10-15(13-32-23(18)24(29)30)14-33-26(38)27(2,3)31/h5-13,24H,4,14H2,1-3H3,(H,33,38)(H,34,35,37).
What are the key properties of N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide has a molecular weight of 543.98 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-1-ethylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118466575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).