5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

C46H41F3N6O5 — CID 144618959

IUPAC5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]c(C)cc2c1.Cc1cccc(Cn2ccc3cc(Nc4ncc(C5CC5)cc4C(=O)O)ccc32)c1
InChIInChI=1S/C25H23N3O2.C21H18F3N3O3/c1-16-3-2-4-17(11-16)15-28-10-9-19-12-21(7-8-23(19)28)27-24-22(25(29)30)13-20(14-26-24)18-5-6-18;1-11-7-13-8-15(5-6-17(13)26-11)27(20(29)21(22,23)24)18-16(19(28)30-2)9-14(10-25-18)12-3-4-12/h2-4,7-14,18H,5-6,15H2,1H3,(H,26,27)(H,29,30);5-10,12,26H,3-4H2,1-2H3
InChIKeyCZRJJNORBNIGGC-UHFFFAOYSA-N
MW814.87 g/mol
LogP10.47
Rot. Bonds10

About 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (PubChem CID 144618959) has the molecular formula C46H41F3N6O5 and a molecular weight of 814.87 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
PubChem CID144618959
Molecular FormulaC46H41F3N6O5
Molecular Weight814.87 g/mol
Exact Mass814.31
IUPAC Name5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]c(C)cc2c1.Cc1cccc(Cn2ccc3cc(Nc4ncc(C5CC5)cc4C(=O)O)ccc32)c1
InChIInChI=1S/C25H23N3O2.C21H18F3N3O3/c1-16-3-2-4-17(11-16)15-28-10-9-19-12-21(7-8-23(19)28)27-24-22(25(29)30)13-20(14-26-24)18-5-6-18;1-11-7-13-8-15(5-6-17(13)26-11)27(20(29)21(22,23)24)18-16(19(28)30-2)9-14(10-25-18)12-3-4-12/h2-4,7-14,18H,5-6,15H2,1H3,(H,26,27)(H,29,30);5-10,12,26H,3-4H2,1-2H3
InChIKeyCZRJJNORBNIGGC-UHFFFAOYSA-N
XLogP10.47
TPSA142.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.87
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate with MolForge

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Related Compounds

5-cyclopropyl-2-((1-phenyl-1H-indol-5-yl)amino)nicotinic acid
CID 90152575
propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401401
methyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401438
methyl 5-cyclopropyl-2-(2,2,2-trifluoro-N-(1H-indol-5-yl)acetamido)nicotinate
CID 90152522
methyl 5-cyclopropyl-2-(2,2,2-trifluoro-N-(1-(4-fluorobenzyl)-1H-indol-5-yl)acetamido)nicotinate
CID 90152523
methyl 5-cyclopropyl-2-((1-(3-fluorophenyl)-1H-indol-5-yl)amino)nicotinate
CID 90152647
methyl 5-cyclopropyl-2-(2,2,2-trifluoro-N-(1-(3-fluorobenzyl)-1H-indol-5-yl)acetamido)nicotinate
CID 90152648
5-cyclopropyl-2-((1-(4-fluorobenzyl)-1H-indol-5-yl)amino)nicotinic acid
CID 90152649
methyl 5-cyclopropyl-2-(2,2,2-trifluoro-N-(1H-indol-4-yl)acetamido)nicotinate
CID 90152720
5-Cyclopropyl-2-[[7-(3-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152727
5-cyclopropyl-2-((1-(2-(trifluoromethyl)benzyl)-1H-indol-5-yl)amino)nicotinic acid
CID 90152842
5-Cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152853

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The IUPAC name of 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (CID 144618959) is 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The canonical SMILES for 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]c(C)cc2c1.Cc1cccc(Cn2ccc3cc(Nc4ncc(C5CC5)cc4C(=O)O)ccc32)c1.
What is the InChIKey of 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The InChIKey is CZRJJNORBNIGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2.C21H18F3N3O3/c1-16-3-2-4-17(11-16)15-28-10-9-19-12-21(7-8-23(19)28)27-24-22(25(29)30)13-20(14-26-24)18-5-6-18;1-11-7-13-8-15(5-6-17(13)26-11)27(20(29)21(22,23)24)18-16(19(28)30-2)9-14(10-25-18)12-3-4-12/h2-4,7-14,18H,5-6,15H2,1H3,(H,26,27)(H,29,30);5-10,12,26H,3-4H2,1-2H3.
What are the key properties of 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate has a molecular weight of 814.87 g/mol, XLogP of 10.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 144618959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).