N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide

C28H26ClF3N4O2 — CID 118466444

IUPACN-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
SMILESCCn1c(-c2ccccc2Cl)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
InChIInChI=1S/C28H26ClF3N4O2/c1-4-36-22-10-9-18(12-17(22)13-23(36)19-7-5-6-8-21(19)29)35-26(37)20-11-16(14-33-24(20)25(30)31)15-34-27(38)28(2,3)32/h5-14,25H,4,15H2,1-3H3,(H,34,38)(H,35,37)
InChIKeyOUDRVYBLHRSMTC-UHFFFAOYSA-N
MW542.99 g/mol
LogP6.93
Rot. Bonds8

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

N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide (PubChem CID 118466444) has the molecular formula C28H26ClF3N4O2 and a molecular weight of 542.99 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
PubChem CID118466444
Molecular FormulaC28H26ClF3N4O2
Molecular Weight542.99 g/mol
Exact Mass542.17
IUPAC NameN-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
SMILESCCn1c(-c2ccccc2Cl)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
InChIInChI=1S/C28H26ClF3N4O2/c1-4-36-22-10-9-18(12-17(22)13-23(36)19-7-5-6-8-21(19)29)35-26(37)20-11-16(14-33-24(20)25(30)31)15-34-27(38)28(2,3)32/h5-14,25H,4,15H2,1-3H3,(H,34,38)(H,35,37)
InChIKeyOUDRVYBLHRSMTC-UHFFFAOYSA-N
XLogP6.93
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide (CID 118466444) is N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide is CCn1c(-c2ccccc2Cl)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.
What is the InChIKey of N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The InChIKey is OUDRVYBLHRSMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-4-36-22-10-9-18(12-17(22)13-23(36)19-7-5-6-8-21(19)29)35-26(37)20-11-16(14-33-24(20)25(30)31)15-34-27(38)28(2,3)32/h5-14,25H,4,15H2,1-3H3,(H,34,38)(H,35,37).
What are the key properties of N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide has a molecular weight of 542.99 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118466444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).