5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

C46H43F3N6O5 — CID 144619020

IUPAC5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESC.COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.Cc1ccc(Cn2ccc3cc(Nc4ncc(C5CC5)cc4C(=O)O)ccc32)cc1
InChIInChI=1S/C25H23N3O2.C20H16F3N3O3.CH4/c1-16-2-4-17(5-3-16)15-28-11-10-19-12-21(8-9-23(19)28)27-24-22(25(29)30)13-20(14-26-24)18-6-7-18;1-29-18(27)15-9-13(11-2-3-11)10-25-17(15)26(19(28)20(21,22)23)14-4-5-16-12(8-14)6-7-24-16;/h2-5,8-14,18H,6-7,15H2,1H3,(H,26,27)(H,29,30);4-11,24H,2-3H2,1H3;1H4
InChIKeyLPPLNMLDCYJKEO-UHFFFAOYSA-N
MW816.88 g/mol
LogP10.80
Rot. Bonds10

About 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (PubChem CID 144619020) has the molecular formula C46H43F3N6O5 and a molecular weight of 816.88 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
PubChem CID144619020
Molecular FormulaC46H43F3N6O5
Molecular Weight816.88 g/mol
Exact Mass816.32
IUPAC Name5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESC.COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.Cc1ccc(Cn2ccc3cc(Nc4ncc(C5CC5)cc4C(=O)O)ccc32)cc1
InChIInChI=1S/C25H23N3O2.C20H16F3N3O3.CH4/c1-16-2-4-17(5-3-16)15-28-11-10-19-12-21(8-9-23(19)28)27-24-22(25(29)30)13-20(14-26-24)18-6-7-18;1-29-18(27)15-9-13(11-2-3-11)10-25-17(15)26(19(28)20(21,22)23)14-4-5-16-12(8-14)6-7-24-16;/h2-5,8-14,18H,6-7,15H2,1H3,(H,26,27)(H,29,30);4-11,24H,2-3H2,1H3;1H4
InChIKeyLPPLNMLDCYJKEO-UHFFFAOYSA-N
XLogP10.80
TPSA142.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.88
LogP ≤ 510.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[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
US10030016, Example 15.6
CID 68161052
5-[[6-[(Z)-3-[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]prop-1-enyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 68161067
5-[[6-[3-[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]prop-1-enyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 68161072
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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The IUPAC name of 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (CID 144619020) is 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The canonical SMILES for 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is C.COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.Cc1ccc(Cn2ccc3cc(Nc4ncc(C5CC5)cc4C(=O)O)ccc32)cc1.
What is the InChIKey of 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The InChIKey is LPPLNMLDCYJKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2.C20H16F3N3O3.CH4/c1-16-2-4-17(5-3-16)15-28-11-10-19-12-21(8-9-23(19)28)27-24-22(25(29)30)13-20(14-26-24)18-6-7-18;1-29-18(27)15-9-13(11-2-3-11)10-25-17(15)26(19(28)20(21,22)23)14-4-5-16-12(8-14)6-7-24-16;/h2-5,8-14,18H,6-7,15H2,1H3,(H,26,27)(H,29,30);4-11,24H,2-3H2,1H3;1H4.
What are the key properties of 5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
5-cyclopropyl-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate has a molecular weight of 816.88 g/mol, XLogP of 10.80, 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-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid;methane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 144619020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).