N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide

C28H22ClF5N4O2 — CID 118466447

IUPACN-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide
SMILESCn1c(-c2ccc(Cl)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)cnc3C(F)F)ccc21
InChIInChI=1S/C28H22ClF5N4O2/c1-38-21-7-6-19(11-17(21)12-22(38)16-2-4-18(29)5-3-16)37-25(39)20-10-15(13-35-23(20)24(30)31)14-36-26(40)27(8-9-27)28(32,33)34/h2-7,10-13,24H,8-9,14H2,1H3,(H,36,40)(H,37,39)
InChIKeyQAGDAXMFCSWXLR-UHFFFAOYSA-N
MW576.95 g/mol
LogP7.04
Rot. Bonds7

About N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide

N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide (PubChem CID 118466447) has the molecular formula C28H22ClF5N4O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide
PubChem CID118466447
Molecular FormulaC28H22ClF5N4O2
Molecular Weight576.95 g/mol
Exact Mass576.14
IUPAC NameN-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide
SMILESCn1c(-c2ccc(Cl)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)cnc3C(F)F)ccc21
InChIInChI=1S/C28H22ClF5N4O2/c1-38-21-7-6-19(11-17(21)12-22(38)16-2-4-18(29)5-3-16)37-25(39)20-10-15(13-35-23(20)24(30)31)14-36-26(40)27(8-9-27)28(32,33)34/h2-7,10-13,24H,8-9,14H2,1H3,(H,36,40)(H,37,39)
InChIKeyQAGDAXMFCSWXLR-UHFFFAOYSA-N
XLogP7.04
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide (CID 118466447) is N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide is Cn1c(-c2ccc(Cl)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)cnc3C(F)F)ccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide?
The InChIKey is QAGDAXMFCSWXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF5N4O2/c1-38-21-7-6-19(11-17(21)12-22(38)16-2-4-18(29)5-3-16)37-25(39)20-10-15(13-35-23(20)24(30)31)14-36-26(40)27(8-9-27)28(32,33)34/h2-7,10-13,24H,8-9,14H2,1H3,(H,36,40)(H,37,39).
What are the key properties of N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide?
N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide has a molecular weight of 576.95 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1-methylindol-5-yl]-2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118466447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).