(2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C20H19F2N5O2 — CID 129181941

IUPAC(2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-23-18(12)14(22)6-11)19-26-15(8-24-27-19)25-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17,23H,1-4H2,(H,28,29)(H,25,26,27)/t9?,10?,16-,17-/m0/s1
InChIKeyASFQMRKCAGYCPO-WRQLEZRVSA-N
MW399.40 g/mol
LogP3.60
Rot. Bonds4

About (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129181941) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129181941
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-23-18(12)14(22)6-11)19-26-15(8-24-27-19)25-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17,23H,1-4H2,(H,28,29)(H,25,26,27)/t9?,10?,16-,17-/m0/s1
InChIKeyASFQMRKCAGYCPO-WRQLEZRVSA-N
XLogP3.60
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129181941) is (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ASFQMRKCAGYCPO-WRQLEZRVSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-23-18(12)14(22)6-11)19-26-15(8-24-27-19)25-17-10-3-1-9(2-4-10)16(17)20(28)29/h5-10,16-17,23H,1-4H2,(H,28,29)(H,25,26,27)/t9?,10?,16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129181941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).