2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane

C45H42BrF3N6O5 — CID 144618912

IUPAC2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(OC(F)(F)F)cc3)c21.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C25H20F3N3O3.C18H16BrN3O2.C2H6/c1-31-9-8-16-10-18(30-23-21(24(32)33)11-17(13-29-23)14-2-3-14)12-20(22(16)31)15-4-6-19(7-5-15)34-25(26,27)28;1-22-5-4-11-6-13(8-15(19)16(11)22)21-17-14(18(23)24)7-12(9-20-17)10-2-3-10;1-2/h4-14H,2-3H2,1H3,(H,29,30)(H,32,33);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3
InChIKeyGEDFQOUNLJFZFM-UHFFFAOYSA-N
MW883.77 g/mol
LogP12.14
Rot. Bonds10

About 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane

2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane (PubChem CID 144618912) has the molecular formula C45H42BrF3N6O5 and a molecular weight of 883.77 g/mol. Its IUPAC name is 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
PubChem CID144618912
Molecular FormulaC45H42BrF3N6O5
Molecular Weight883.77 g/mol
Exact Mass882.24
IUPAC Name2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(OC(F)(F)F)cc3)c21.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C25H20F3N3O3.C18H16BrN3O2.C2H6/c1-31-9-8-16-10-18(30-23-21(24(32)33)11-17(13-29-23)14-2-3-14)12-20(22(16)31)15-4-6-19(7-5-15)34-25(26,27)28;1-22-5-4-11-6-13(8-15(19)16(11)22)21-17-14(18(23)24)7-12(9-20-17)10-2-3-10;1-2/h4-14H,2-3H2,1H3,(H,29,30)(H,32,33);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3
InChIKeyGEDFQOUNLJFZFM-UHFFFAOYSA-N
XLogP12.14
TPSA143.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.77
LogP ≤ 512.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
The IUPAC name of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane (CID 144618912) is 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane is CC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(OC(F)(F)F)cc3)c21.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21.
What is the InChIKey of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
The InChIKey is GEDFQOUNLJFZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3.C18H16BrN3O2.C2H6/c1-31-9-8-16-10-18(30-23-21(24(32)33)11-17(13-29-23)14-2-3-14)12-20(22(16)31)15-4-6-19(7-5-15)34-25(26,27)28;1-22-5-4-11-6-13(8-15(19)16(11)22)21-17-14(18(23)24)7-12(9-20-17)10-2-3-10;1-2/h4-14H,2-3H2,1H3,(H,29,30)(H,32,33);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3.
What are the key properties of 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane has a molecular weight of 883.77 g/mol, XLogP of 12.14, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethoxy)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 144618912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).