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

C43H36F2N6O5 — CID 138501307

IUPAC5-[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
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]c(COC3CC3c3cnc(Nc4ccc5c(ccn5Cc5cc(F)cc(F)c5)c4)c(C(=O)O)c3)cc2c1
InChIInChI=1S/C43H36F2N6O5/c1-55-43(54)36-15-27(24-2-3-24)19-46-41(36)50-31-4-6-37-26(13-31)14-33(48-37)22-56-39-18-34(39)28-16-35(42(52)53)40(47-20-28)49-32-5-7-38-25(12-32)8-9-51(38)21-23-10-29(44)17-30(45)11-23/h4-17,19-20,24,34,39,48H,2-3,18,21-22H2,1H3,(H,46,50)(H,47,49)(H,52,53)
InChIKeyXRHWBQFZAQEJIO-UHFFFAOYSA-N
MW754.79 g/mol
LogP9.16
Rot. Bonds13

About 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

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 (PubChem CID 138501307) has the molecular formula C43H36F2N6O5 and a molecular weight of 754.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID138501307
Molecular FormulaC43H36F2N6O5
Molecular Weight754.79 g/mol
Exact Mass754.27
IUPAC Name5-[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
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]c(COC3CC3c3cnc(Nc4ccc5c(ccn5Cc5cc(F)cc(F)c5)c4)c(C(=O)O)c3)cc2c1
InChIInChI=1S/C43H36F2N6O5/c1-55-43(54)36-15-27(24-2-3-24)19-46-41(36)50-31-4-6-37-26(13-31)14-33(48-37)22-56-39-18-34(39)28-16-35(42(52)53)40(47-20-28)49-32-5-7-38-25(12-32)8-9-51(38)21-23-10-29(44)17-30(45)11-23/h4-17,19-20,24,34,39,48H,2-3,18,21-22H2,1H3,(H,46,50)(H,47,49)(H,52,53)
InChIKeyXRHWBQFZAQEJIO-UHFFFAOYSA-N
XLogP9.16
TPSA143.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]c(COC3CC3c3cnc(Nc4ccc5c(ccn5Cc5cc(F)cc(F)c5)c4)c(C(=O)O)c3)cc2c1.
What is the InChIKey of 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?
The InChIKey is XRHWBQFZAQEJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F2N6O5/c1-55-43(54)36-15-27(24-2-3-24)19-46-41(36)50-31-4-6-37-26(13-31)14-33(48-37)22-56-39-18-34(39)28-16-35(42(52)53)40(47-20-28)49-32-5-7-38-25(12-32)8-9-51(38)21-23-10-29(44)17-30(45)11-23/h4-17,19-20,24,34,39,48H,2-3,18,21-22H2,1H3,(H,46,50)(H,47,49)(H,52,53).
What are the key properties of 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?
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 has a molecular weight of 754.79 g/mol, XLogP of 9.16, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138501307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).