(2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol

C23H23FN4O3 — CID 122644177

IUPAC(2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol
SMILESCOc1cc(F)cc(N(C[C@H](O)CO)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1
InChIInChI=1S/C23H23FN4O3/c1-27-6-5-15(12-27)23-11-25-21-4-3-17(10-22(21)26-23)28(13-19(30)14-29)18-7-16(24)8-20(9-18)31-2/h3-12,19,29-30H,13-14H2,1-2H3/t19-/m0/s1
InChIKeyXCQRQLRKGOWQQR-IBGZPJMESA-N
MW422.46 g/mol
LogP3.27
Rot. Bonds7

About (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol

(2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol (PubChem CID 122644177) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol
PubChem CID122644177
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name(2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol
SMILESCOc1cc(F)cc(N(C[C@H](O)CO)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1
InChIInChI=1S/C23H23FN4O3/c1-27-6-5-15(12-27)23-11-25-21-4-3-17(10-22(21)26-23)28(13-19(30)14-29)18-7-16(24)8-20(9-18)31-2/h3-12,19,29-30H,13-14H2,1-2H3/t19-/m0/s1
InChIKeyXCQRQLRKGOWQQR-IBGZPJMESA-N
XLogP3.27
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluoro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-propylquinoxalin-6-amine
CID 122644031
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrrol-3-yl)-N-(2H-pyrrol-5-ylmethyl)quinoxalin-6-amine
CID 159351999
(2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol
CID 89447571
N-(3,5-dimethoxyphenyl)-N-[[6-(methylamino)-2-pyridinyl]methyl]-3-(1-methylpyrrol-3-yl)quinoxalin-6-amine
CID 122644171
N-(3,5-dimethoxyphenyl)-N-(2-fluorobutyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644047
3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol
CID 89447446
2-(3,5-dimethoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)-N-pyridin-2-ylacetamide
CID 122644159
[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate
CID 89450055
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-nitrosopropyl)quinoxalin-6-amine
CID 123722363
2-[3-(2-fluoroethoxy)-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino]ethanol
CID 89447385
5-[cyclopropylmethyl-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]amino]benzene-1,3-diol
CID 122644156
2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 118014706

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol?
The IUPAC name of (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol (CID 122644177) is (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol is COc1cc(F)cc(N(C[C@H](O)CO)c2ccc3ncc(-c4ccn(C)c4)nc3c2)c1.
What is the InChIKey of (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol?
The InChIKey is XCQRQLRKGOWQQR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-27-6-5-15(12-27)23-11-25-21-4-3-17(10-22(21)26-23)28(13-19(30)14-29)18-7-16(24)8-20(9-18)31-2/h3-12,19,29-30H,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol?
(2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol has a molecular weight of 422.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluoro-5-methoxy-N-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]anilino)propane-1,2-diol is sourced from PubChem (CID 122644177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).