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

C45H42BrF3N6O4 — CID 144619095

IUPAC2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccccc3C(F)(F)F)c21.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C25H20F3N3O2.C18H16BrN3O2.C2H6/c1-31-9-8-15-10-17(30-23-20(24(32)33)11-16(13-29-23)14-6-7-14)12-19(22(15)31)18-4-2-3-5-21(18)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/h2-5,8-14H,6-7H2,1H3,(H,29,30)(H,32,33);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3
InChIKeyNIBDDNXEHYQBBX-UHFFFAOYSA-N
MW867.77 g/mol
LogP12.26
Rot. Bonds9

About 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane (PubChem CID 144619095) has the molecular formula C45H42BrF3N6O4 and a molecular weight of 867.77 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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
PubChem CID144619095
Molecular FormulaC45H42BrF3N6O4
Molecular Weight867.77 g/mol
Exact Mass866.24
IUPAC Name2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccccc3C(F)(F)F)c21.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(Br)c21
InChIInChI=1S/C25H20F3N3O2.C18H16BrN3O2.C2H6/c1-31-9-8-15-10-17(30-23-20(24(32)33)11-16(13-29-23)14-6-7-14)12-19(22(15)31)18-4-2-3-5-21(18)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/h2-5,8-14H,6-7H2,1H3,(H,29,30)(H,32,33);4-10H,2-3H2,1H3,(H,20,21)(H,23,24);1-2H3
InChIKeyNIBDDNXEHYQBBX-UHFFFAOYSA-N
XLogP12.26
TPSA134.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.77
LogP ≤ 512.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane (CID 144619095) is 2-[(7-bromo-1-methylindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid;5-cyclopropyl-2-[[1-methyl-7-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane is CC.Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccccc3C(F)(F)F)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-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane?
The InChIKey is NIBDDNXEHYQBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2.C18H16BrN3O2.C2H6/c1-31-9-8-15-10-17(30-23-20(24(32)33)11-16(13-29-23)14-6-7-14)12-19(22(15)31)18-4-2-3-5-21(18)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/h2-5,8-14H,6-7H2,1H3,(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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane has a molecular weight of 867.77 g/mol, XLogP of 12.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-[2-(trifluoromethyl)phenyl]indol-5-yl]amino]pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 144619095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).