6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid

C26H25F3N4O2 — CID 142295809

IUPAC6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N)c(F)c1C1CC1.O=C(O)C1CC2CCC1CC2
InChIInChI=1S/C17H11F3N4.C9H14O2/c18-8-3-9-11(6-23-16(9)12(19)4-8)15-10(5-21)13(7-1-2-7)14(20)17(22)24-15;10-9(11)8-5-6-1-3-7(8)4-2-6/h3-4,6-7,23H,1-2H2,(H2,22,24);6-8H,1-5H2,(H,10,11)
InChIKeyXRXYCCDBQZOXLV-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.88
Rot. Bonds3

About 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid

6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142295809) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID142295809
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N)c(F)c1C1CC1.O=C(O)C1CC2CCC1CC2
InChIInChI=1S/C17H11F3N4.C9H14O2/c18-8-3-9-11(6-23-16(9)12(19)4-8)15-10(5-21)13(7-1-2-7)14(20)17(22)24-15;10-9(11)8-5-6-1-3-7(8)4-2-6/h3-4,6-7,23H,1-2H2,(H2,22,24);6-8H,1-5H2,(H,10,11)
InChIKeyXRXYCCDBQZOXLV-UHFFFAOYSA-N
XLogP5.88
TPSA115.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid (CID 142295809) is 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N)c(F)c1C1CC1.O=C(O)C1CC2CCC1CC2.
What is the InChIKey of 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XRXYCCDBQZOXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4.C9H14O2/c18-8-3-9-11(6-23-16(9)12(19)4-8)15-10(5-21)13(7-1-2-7)14(20)17(22)24-15;10-9(11)8-5-6-1-3-7(8)4-2-6/h3-4,6-7,23H,1-2H2,(H2,22,24);6-8H,1-5H2,(H,10,11).
What are the key properties of 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid?
6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 5.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142295809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).