2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide

C28H24F6N4O2 — CID 118466443

IUPAC2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
InChIInChI=1S/C28H24F6N4O2/c1-27(2,31)26(40)36-14-15-10-20(23(24(29)30)35-13-15)25(39)37-19-8-9-21-17(11-19)12-22(38(21)3)16-4-6-18(7-5-16)28(32,33)34/h4-13,24H,14H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyQIMAWMZRWCIPMO-UHFFFAOYSA-N
MW562.51 g/mol
LogP6.81
Rot. Bonds7

About 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide (PubChem CID 118466443) has the molecular formula C28H24F6N4O2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide
PubChem CID118466443
Molecular FormulaC28H24F6N4O2
Molecular Weight562.51 g/mol
Exact Mass562.18
IUPAC Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
InChIInChI=1S/C28H24F6N4O2/c1-27(2,31)26(40)36-14-15-10-20(23(24(29)30)35-13-15)25(39)37-19-8-9-21-17(11-19)12-22(38(21)3)16-4-6-18(7-5-16)28(32,33)34/h4-13,24H,14H2,1-3H3,(H,36,40)(H,37,39)
InChIKeyQIMAWMZRWCIPMO-UHFFFAOYSA-N
XLogP6.81
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide (CID 118466443) is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide is Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.
What is the InChIKey of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide?
The InChIKey is QIMAWMZRWCIPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O2/c1-27(2,31)26(40)36-14-15-10-20(23(24(29)30)35-13-15)25(39)37-19-8-9-21-17(11-19)12-22(38(21)3)16-4-6-18(7-5-16)28(32,33)34/h4-13,24H,14H2,1-3H3,(H,36,40)(H,37,39).
What are the key properties of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide?
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide has a molecular weight of 562.51 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118466443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).