N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid

C43H42ClF4N5O5 — CID 157403842

IUPACN-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC1(C(=O)NCc2cnc(C(F)F)c(C(=O)O)c2)CC1.CCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C)CC4)cnc3C(F)F)ccc21
InChIInChI=1S/C30H28ClF2N3O2.C13H14F2N2O3/c1-3-36-24-9-4-18(12-21(24)15-25(36)20-5-7-22(31)8-6-20)14-26(37)23-13-19(16-34-27(23)28(32)33)17-35-29(38)30(2)10-11-30;1-13(2-3-13)12(20)17-6-7-4-8(11(18)19)9(10(14)15)16-5-7/h4-9,12-13,15-16,28H,3,10-11,14,17H2,1-2H3,(H,35,38);4-5,10H,2-3,6H2,1H3,(H,17,20)(H,18,19)
InChIKeyBNMHLSZVYHROOR-UHFFFAOYSA-N
MW820.28 g/mol
LogP9.29
Rot. Bonds14

About N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid

N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 157403842) has the molecular formula C43H42ClF4N5O5 and a molecular weight of 820.28 g/mol. Its IUPAC name is N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID157403842
Molecular FormulaC43H42ClF4N5O5
Molecular Weight820.28 g/mol
Exact Mass819.28
IUPAC NameN-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC1(C(=O)NCc2cnc(C(F)F)c(C(=O)O)c2)CC1.CCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C)CC4)cnc3C(F)F)ccc21
InChIInChI=1S/C30H28ClF2N3O2.C13H14F2N2O3/c1-3-36-24-9-4-18(12-21(24)15-25(36)20-5-7-22(31)8-6-20)14-26(37)23-13-19(16-34-27(23)28(32)33)17-35-29(38)30(2)10-11-30;1-13(2-3-13)12(20)17-6-7-4-8(11(18)19)9(10(14)15)16-5-7/h4-9,12-13,15-16,28H,3,10-11,14,17H2,1-2H3,(H,35,38);4-5,10H,2-3,6H2,1H3,(H,17,20)(H,18,19)
InChIKeyBNMHLSZVYHROOR-UHFFFAOYSA-N
XLogP9.29
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.28
LogP ≤ 59.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-[[[1-[(4-Chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 58306497
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306694
2-[[2-(4-chlorophenyl)pyridin-3-yl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69321899
2-[[2-(6-chloropyridin-3-yl)pyridin-3-yl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87782848
N-(5-aminopentyl)-6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-methylpyridine-3-carboxylic acid
CID 91199692
1-[(4-Chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid
CID 129094984
N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide
CID 148734334
N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide
CID 157403843
N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
CID 157505261
2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;1-[5-cyclopropyl-2-(1H-indol-5-ylmethyl)-3-pyridinyl]ethanone
CID 160196637
N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 160625353
2-(4-chlorophenyl)-1-methylindol-5-amine;N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;bis(2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxylic acid);ethyl 5-(aminomethyl)-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 2-(difluoromethyl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]pyridine-3-carboxylate;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 161388699

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid (CID 157403842) is N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid is CC1(C(=O)NCc2cnc(C(F)F)c(C(=O)O)c2)CC1.CCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C)CC4)cnc3C(F)F)ccc21.
What is the InChIKey of N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is BNMHLSZVYHROOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N3O2.C13H14F2N2O3/c1-3-36-24-9-4-18(12-21(24)15-25(36)20-5-7-22(31)8-6-20)14-26(37)23-13-19(16-34-27(23)28(32)33)17-35-29(38)30(2)10-11-30;1-13(2-3-13)12(20)17-6-7-4-8(11(18)19)9(10(14)15)16-5-7/h4-9,12-13,15-16,28H,3,10-11,14,17H2,1-2H3,(H,35,38);4-5,10H,2-3,6H2,1H3,(H,17,20)(H,18,19).
What are the key properties of N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid?
N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 820.28 g/mol, XLogP of 9.29, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-(4-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-methylcyclopropane-1-carboxamide;2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 157403842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).