2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid

C45H36F6N6O4 — CID 144619103

IUPAC2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]c(C[C@@H]3CC3c3cnc(Nc4ccc5c(ccn5Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)c(C(=O)O)c3)cc2c1
InChIInChI=1S/C45H36F6N6O4/c1-61-43(60)37-17-28(24-2-3-24)20-52-41(37)56-32-4-6-38-27(14-32)15-34(54-38)13-26-16-35(26)29-18-36(42(58)59)40(53-21-29)55-33-5-7-39-25(12-33)8-9-57(39)22-23-10-30(44(46,47)48)19-31(11-23)45(49,50)51/h4-12,14-15,17-21,24,26,35,54H,2-3,13,16,22H2,1H3,(H,52,56)(H,53,55)(H,58,59)/t26-,35?/m1/s1
InChIKeyPECJNMLBYXWFFR-NAVQMUAQSA-N
MW838.81 g/mol
LogP11.19
Rot. Bonds12

About 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid

2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid (PubChem CID 144619103) has the molecular formula C45H36F6N6O4 and a molecular weight of 838.81 g/mol. Its IUPAC name is 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid
PubChem CID144619103
Molecular FormulaC45H36F6N6O4
Molecular Weight838.81 g/mol
Exact Mass838.27
IUPAC Name2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]c(C[C@@H]3CC3c3cnc(Nc4ccc5c(ccn5Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)c(C(=O)O)c3)cc2c1
InChIInChI=1S/C45H36F6N6O4/c1-61-43(60)37-17-28(24-2-3-24)20-52-41(37)56-32-4-6-38-27(14-32)15-34(54-38)13-26-16-35(26)29-18-36(42(58)59)40(53-21-29)55-33-5-7-39-25(12-33)8-9-57(39)22-23-10-30(44(46,47)48)19-31(11-23)45(49,50)51/h4-12,14-15,17-21,24,26,35,54H,2-3,13,16,22H2,1H3,(H,52,56)(H,53,55)(H,58,59)/t26-,35?/m1/s1
InChIKeyPECJNMLBYXWFFR-NAVQMUAQSA-N
XLogP11.19
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.81
LogP ≤ 511.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-cyclopropyl-2-((1-phenyl-1H-indol-5-yl)amino)nicotinic acid
CID 90152575
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
5-Cyclopropyl-2-[[1-methyl-7-[3-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152726
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
5-Cyclopropyl-2-[[1-methyl-7-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152856

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid (CID 144619103) is 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid is COC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]c(C[C@@H]3CC3c3cnc(Nc4ccc5c(ccn5Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)c(C(=O)O)c3)cc2c1.
What is the InChIKey of 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid?
The InChIKey is PECJNMLBYXWFFR-NAVQMUAQSA-N. The full InChI is InChI=1S/C45H36F6N6O4/c1-61-43(60)37-17-28(24-2-3-24)20-52-41(37)56-32-4-6-38-27(14-32)15-34(54-38)13-26-16-35(26)29-18-36(42(58)59)40(53-21-29)55-33-5-7-39-25(12-33)8-9-57(39)22-23-10-30(44(46,47)48)19-31(11-23)45(49,50)51/h4-12,14-15,17-21,24,26,35,54H,2-3,13,16,22H2,1H3,(H,52,56)(H,53,55)(H,58,59)/t26-,35?/m1/s1.
What are the key properties of 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid?
2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid has a molecular weight of 838.81 g/mol, XLogP of 11.19, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-[(2S)-2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 144619103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).