[5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol

C26H29ClFN3O2 — CID 89129526

IUPAC[5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol
SMILESCCc1nc(-c2ccc(Cl)cc2CO)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIInChI=1S/C26H29ClFN3O2/c1-3-21-24(20-10-9-18(27)13-17(20)15-32)29-22(4-2)26(30-21)31-25-19-8-6-5-7-16(19)14-23(25)33-12-11-28/h5-10,13,23,25,32H,3-4,11-12,14-15H2,1-2H3,(H,30,31)/t23-,25+/m0/s1
InChIKeyHELWFZYXOHMPEM-UKILVPOCSA-N
MW469.99 g/mol
LogP5.48
Rot. Bonds9

About [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol

[5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol (PubChem CID 89129526) has the molecular formula C26H29ClFN3O2 and a molecular weight of 469.99 g/mol. Its IUPAC name is [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol
PubChem CID89129526
Molecular FormulaC26H29ClFN3O2
Molecular Weight469.99 g/mol
Exact Mass469.19
IUPAC Name[5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol
SMILESCCc1nc(-c2ccc(Cl)cc2CO)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIInChI=1S/C26H29ClFN3O2/c1-3-21-24(20-10-9-18(27)13-17(20)15-32)29-22(4-2)26(30-21)31-25-19-8-6-5-7-16(19)14-23(25)33-12-11-28/h5-10,13,23,25,32H,3-4,11-12,14-15H2,1-2H3,(H,30,31)/t23-,25+/m0/s1
InChIKeyHELWFZYXOHMPEM-UKILVPOCSA-N
XLogP5.48
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol?
The IUPAC name of [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol (CID 89129526) is [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol.
What is the SMILES notation for [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol?
The canonical SMILES for [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol is CCc1nc(-c2ccc(Cl)cc2CO)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF.
What is the InChIKey of [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol?
The InChIKey is HELWFZYXOHMPEM-UKILVPOCSA-N. The full InChI is InChI=1S/C26H29ClFN3O2/c1-3-21-24(20-10-9-18(27)13-17(20)15-32)29-22(4-2)26(30-21)31-25-19-8-6-5-7-16(19)14-23(25)33-12-11-28/h5-10,13,23,25,32H,3-4,11-12,14-15H2,1-2H3,(H,30,31)/t23-,25+/m0/s1.
What are the key properties of [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol?
[5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol has a molecular weight of 469.99 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3,6-diethyl-5-[[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]phenyl]methanol is sourced from PubChem (CID 89129526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).