N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

C46H40F3N5O4 — CID 161447893

IUPACN-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.Cc1ccccc1Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)ccc21
InChIInChI=1S/C26H24N2O2.C20H16F3N3O2/c1-17-4-2-3-5-21(17)16-28-11-10-20-12-18(6-9-25(20)28)13-24-23(26(29)30)14-22(15-27-24)19-7-8-19;1-11(27)16-9-14(12-2-3-12)10-25-18(16)26(19(28)20(21,22)23)15-4-5-17-13(8-15)6-7-24-17/h2-6,9-12,14-15,19H,7-8,13,16H2,1H3,(H,29,30);4-10,12,24H,2-3H2,1H3
InChIKeyWADHAWLCYUIAPA-UHFFFAOYSA-N
MW783.85 g/mol
LogP10.43
Rot. Bonds10

About N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 161447893) has the molecular formula C46H40F3N5O4 and a molecular weight of 783.85 g/mol. Its IUPAC name is N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
PubChem CID161447893
Molecular FormulaC46H40F3N5O4
Molecular Weight783.85 g/mol
Exact Mass783.30
IUPAC NameN-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.Cc1ccccc1Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)ccc21
InChIInChI=1S/C26H24N2O2.C20H16F3N3O2/c1-17-4-2-3-5-21(17)16-28-11-10-20-12-18(6-9-25(20)28)13-24-23(26(29)30)14-22(15-27-24)19-7-8-19;1-11(27)16-9-14(12-2-3-12)10-25-18(16)26(19(28)20(21,22)23)15-4-5-17-13(8-15)6-7-24-17/h2-6,9-12,14-15,19H,7-8,13,16H2,1H3,(H,29,30);4-10,12,24H,2-3H2,1H3
InChIKeyWADHAWLCYUIAPA-UHFFFAOYSA-N
XLogP10.43
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.85
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine
CID 162134508
5-cyclopropyl-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 160606410
5-cyclopropyl-2-[(1-propan-2-ylindol-5-yl)methyl]pyridine-3-carboxylic acid
CID 157373136
tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
CID 157238344
methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 159890108
5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 161341013
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
CID 157162420
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
5-cyclopropyl-2-[[1-(cyclopropylmethyl)indol-5-yl]methyl]benzoic acid
CID 159831646
methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158695048
5-cyclopropyl-2-[[3-(2-methoxyphenyl)-1-methylindol-5-yl]methyl]pyridine-3-carboxylic acid
CID 159437384
5-cyclopropyl-2-[[1-[(2,4-difluorophenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid
CID 118358494

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (CID 161447893) is N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is CC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.Cc1ccccc1Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)ccc21.
What is the InChIKey of N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is WADHAWLCYUIAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2.C20H16F3N3O2/c1-17-4-2-3-5-21(17)16-28-11-10-20-12-18(6-9-25(20)28)13-24-23(26(29)30)14-22(15-27-24)19-7-8-19;1-11(27)16-9-14(12-2-3-12)10-25-18(16)26(19(28)20(21,22)23)15-4-5-17-13(8-15)6-7-24-17/h2-6,9-12,14-15,19H,7-8,13,16H2,1H3,(H,29,30);4-10,12,24H,2-3H2,1H3.
What are the key properties of N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 783.85 g/mol, XLogP of 10.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[(2-methylphenyl)methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 161447893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).