2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid

C26H19F6N3O2 — CID 90152858

IUPAC2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H19F6N3O2/c27-25(28,29)18-7-14(8-19(11-18)26(30,31)32)13-35-6-5-16-9-20(3-4-22(16)35)34-23-21(24(36)37)10-17(12-33-23)15-1-2-15/h3-12,15H,1-2,13H2,(H,33,34)(H,36,37)
InChIKeyRMBBTMJPFFKYGX-UHFFFAOYSA-N
MW519.45 g/mol
LogP7.44
Rot. Bonds6

About 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid

2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid (PubChem CID 90152858) has the molecular formula C26H19F6N3O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
PubChem CID90152858
Molecular FormulaC26H19F6N3O2
Molecular Weight519.45 g/mol
Exact Mass519.14
IUPAC Name2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H19F6N3O2/c27-25(28,29)18-7-14(8-19(11-18)26(30,31)32)13-35-6-5-16-9-20(3-4-22(16)35)34-23-21(24(36)37)10-17(12-33-23)15-1-2-15/h3-12,15H,1-2,13H2,(H,33,34)(H,36,37)
InChIKeyRMBBTMJPFFKYGX-UHFFFAOYSA-N
XLogP7.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid (CID 90152858) is 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid is O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The InChIKey is RMBBTMJPFFKYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N3O2/c27-25(28,29)18-7-14(8-19(11-18)26(30,31)32)13-35-6-5-16-9-20(3-4-22(16)35)34-23-21(24(36)37)10-17(12-33-23)15-1-2-15/h3-12,15H,1-2,13H2,(H,33,34)(H,36,37).
What are the key properties of 2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid has a molecular weight of 519.45 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-cyclopropylpyridine-3-carboxylic acid is sourced from PubChem (CID 90152858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).