(2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C26H26FN5O3 — CID 90077805

IUPAC(2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCc1nc(N2CCNCC2)ccc1-c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)n1
InChIInChI=1S/C26H26FN5O3/c1-14-16(2-5-22(30-14)32-8-6-28-7-9-32)20-4-3-19(27)21(31-20)13-35-23-11-15-10-17-24(18(15)12-29-23)25(17)26(33)34/h2-5,11-12,17,24-25,28H,6-10,13H2,1H3,(H,33,34)/t17-,24-,25+/m1/s1
InChIKeyLKTPNEUGLPSMMK-JHTITAFHSA-N
MW475.52 g/mol
LogP2.95
Rot. Bonds6

About (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 90077805) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID90077805
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name(2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCc1nc(N2CCNCC2)ccc1-c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)n1
InChIInChI=1S/C26H26FN5O3/c1-14-16(2-5-22(30-14)32-8-6-28-7-9-32)20-4-3-19(27)21(31-20)13-35-23-11-15-10-17-24(18(15)12-29-23)25(17)26(33)34/h2-5,11-12,17,24-25,28H,6-10,13H2,1H3,(H,33,34)/t17-,24-,25+/m1/s1
InChIKeyLKTPNEUGLPSMMK-JHTITAFHSA-N
XLogP2.95
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 90077805) is (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is Cc1nc(N2CCNCC2)ccc1-c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)n1.
What is the InChIKey of (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is LKTPNEUGLPSMMK-JHTITAFHSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-14-16(2-5-22(30-14)32-8-6-28-7-9-32)20-4-3-19(27)21(31-20)13-35-23-11-15-10-17-24(18(15)12-29-23)25(17)26(33)34/h2-5,11-12,17,24-25,28H,6-10,13H2,1H3,(H,33,34)/t17-,24-,25+/m1/s1.
What are the key properties of (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
(2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-8-[[3-fluoro-6-(2-methyl-6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 90077805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).