(5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine

C28H24FN5O2 — CID 90659697

IUPAC(5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine
SMILESCCOc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)c2nc3nccnc3[nH]2)cc1
InChIInChI=1S/C28H24FN5O2/c1-4-35-17-10-8-16(9-11-17)21-13-12-19-22(18-6-5-7-20(29)23(18)36-26(19)32-21)28(2,3)27-33-24-25(34-27)31-15-14-30-24/h5-15,22H,4H2,1-3H3,(H,30,31,33,34)/t22-/m0/s1
InChIKeyLXKSTKZUKAEVLP-QFIPXVFZSA-N
MW481.53 g/mol
LogP6.17
Rot. Bonds5

About (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine

(5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine (PubChem CID 90659697) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine.

Molecular Properties

Compound Name(5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine
PubChem CID90659697
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Name(5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine
SMILESCCOc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)c2nc3nccnc3[nH]2)cc1
InChIInChI=1S/C28H24FN5O2/c1-4-35-17-10-8-16(9-11-17)21-13-12-19-22(18-6-5-7-20(29)23(18)36-26(19)32-21)28(2,3)27-33-24-25(34-27)31-15-14-30-24/h5-15,22H,4H2,1-3H3,(H,30,31,33,34)/t22-/m0/s1
InChIKeyLXKSTKZUKAEVLP-QFIPXVFZSA-N
XLogP6.17
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine?
The IUPAC name of (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine (CID 90659697) is (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine.
What is the SMILES notation for (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine?
The canonical SMILES for (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine is CCOc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)c2nc3nccnc3[nH]2)cc1.
What is the InChIKey of (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine?
The InChIKey is LXKSTKZUKAEVLP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24FN5O2/c1-4-35-17-10-8-16(9-11-17)21-13-12-19-22(18-6-5-7-20(29)23(18)36-26(19)32-21)28(2,3)27-33-24-25(34-27)31-15-14-30-24/h5-15,22H,4H2,1-3H3,(H,30,31,33,34)/t22-/m0/s1.
What are the key properties of (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine?
(5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine has a molecular weight of 481.53 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-ethoxyphenyl)-9-fluoro-5-[2-(1H-imidazo[4,5-b]pyrazin-2-yl)propan-2-yl]-5H-chromeno[2,3-b]pyridine is sourced from PubChem (CID 90659697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).