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

C46H42ClF3N6O5 — CID 144619015

IUPAC2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN3O2.C20H16F3N3O3.C2H6/c25-19-5-1-15(2-6-19)14-28-10-9-17-11-20(7-8-22(17)28)27-23-21(24(29)30)12-18(13-26-23)16-3-4-16;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;1-2/h1-2,5-13,16H,3-4,14H2,(H,26,27)(H,29,30);4-11,24H,2-3H2,1H3;1-2H3
InChIKeyMUCSMKJEUBDFAH-UHFFFAOYSA-N
MW851.33 g/mol
LogP11.54
Rot. Bonds10

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

2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (PubChem CID 144619015) has the molecular formula C46H42ClF3N6O5 and a molecular weight of 851.33 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
PubChem CID144619015
Molecular FormulaC46H42ClF3N6O5
Molecular Weight851.33 g/mol
Exact Mass850.29
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN3O2.C20H16F3N3O3.C2H6/c25-19-5-1-15(2-6-19)14-28-10-9-17-11-20(7-8-22(17)28)27-23-21(24(29)30)12-18(13-26-23)16-3-4-16;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;1-2/h1-2,5-13,16H,3-4,14H2,(H,26,27)(H,29,30);4-11,24H,2-3H2,1H3;1-2H3
InChIKeyMUCSMKJEUBDFAH-UHFFFAOYSA-N
XLogP11.54
TPSA142.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.33
LogP ≤ 511.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-cyclopropyl-2-(2,2,2-trifluoro-N-(1H-indol-5-yl)acetamido)nicotinate
CID 90152522
methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 138501019
5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methoxy]cyclopropyl]-2-[[1-[(3,5-difluorophenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid
CID 138501307
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
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
2-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 144619040
5-cyclopropyl-2-[[1-[[4-(trifluoromethyl)phenyl]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 144619060
2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)pyridin-3-yl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
CID 144619066
2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonylpyridin-2-yl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid
CID 144619103
2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 144619135
2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid
CID 153120366
5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]-2-[[1-[(4-methylphenyl)methyl]indol-5-yl]amino]pyridine-3-carboxylic acid
CID 153669879

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (CID 144619015) is 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is CC.COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
The InChIKey is MUCSMKJEUBDFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2.C20H16F3N3O3.C2H6/c25-19-5-1-15(2-6-19)14-28-10-9-17-11-20(7-8-22(17)28)27-23-21(24(29)30)12-18(13-26-23)16-3-4-16;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;1-2/h1-2,5-13,16H,3-4,14H2,(H,26,27)(H,29,30);4-11,24H,2-3H2,1H3;1-2H3.
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?
2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate has a molecular weight of 851.33 g/mol, XLogP of 11.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;ethane;methyl 5-cyclopropyl-2-[1H-indol-5-yl-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 144619015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).