2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid

C24H19F2N3O2 — CID 90152857

IUPAC2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc2c(ccn2Cc2ccccc2)c1F
InChIInChI=1S/C24H19F2N3O2/c25-19-11-20-17(8-9-29(20)13-14-4-2-1-3-5-14)21(26)22(19)28-23-18(24(30)31)10-16(12-27-23)15-6-7-15/h1-5,8-12,15H,6-7,13H2,(H,27,28)(H,30,31)
InChIKeyLUCXAXRMMJUZAS-UHFFFAOYSA-N
MW419.43 g/mol
LogP5.68
Rot. Bonds6

About 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid

2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid (PubChem CID 90152857) has the molecular formula C24H19F2N3O2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid
PubChem CID90152857
Molecular FormulaC24H19F2N3O2
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc2c(ccn2Cc2ccccc2)c1F
InChIInChI=1S/C24H19F2N3O2/c25-19-11-20-17(8-9-29(20)13-14-4-2-1-3-5-14)21(26)22(19)28-23-18(24(30)31)10-16(12-27-23)15-6-7-15/h1-5,8-12,15H,6-7,13H2,(H,27,28)(H,30,31)
InChIKeyLUCXAXRMMJUZAS-UHFFFAOYSA-N
XLogP5.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid (CID 90152857) is 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid is O=C(O)c1cc(C2CC2)cnc1Nc1c(F)cc2c(ccn2Cc2ccccc2)c1F.
What is the InChIKey of 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid?
The InChIKey is LUCXAXRMMJUZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2/c25-19-11-20-17(8-9-29(20)13-14-4-2-1-3-5-14)21(26)22(19)28-23-18(24(30)31)10-16(12-27-23)15-6-7-15/h1-5,8-12,15H,6-7,13H2,(H,27,28)(H,30,31).
What are the key properties of 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid?
2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid is sourced from PubChem (CID 90152857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).