(2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal

C21H20F2N4O5 — CID 90051210

IUPAC(2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4N[C@H](C=O)CO)c3CC2=O)c1F
InChIInChI=1S/C21H20F2N4O5/c1-31-15-6-16(32-2)19(23)20(18(15)22)26-8-11-7-24-21-13(14(11)5-17(26)30)3-4-27(21)25-12(9-28)10-29/h3-4,6-7,9,12,25,29H,5,8,10H2,1-2H3/t12-/m1/s1
InChIKeyJHTVADXPIQNDNF-GFCCVEGCSA-N
MW446.41 g/mol
LogP1.52
Rot. Bonds7

About (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal

(2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal (PubChem CID 90051210) has the molecular formula C21H20F2N4O5 and a molecular weight of 446.41 g/mol. Its IUPAC name is (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal.

Molecular Properties

Compound Name(2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal
PubChem CID90051210
Molecular FormulaC21H20F2N4O5
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Name(2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4N[C@H](C=O)CO)c3CC2=O)c1F
InChIInChI=1S/C21H20F2N4O5/c1-31-15-6-16(32-2)19(23)20(18(15)22)26-8-11-7-24-21-13(14(11)5-17(26)30)3-4-27(21)25-12(9-28)10-29/h3-4,6-7,9,12,25,29H,5,8,10H2,1-2H3/t12-/m1/s1
InChIKeyJHTVADXPIQNDNF-GFCCVEGCSA-N
XLogP1.52
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal?
The IUPAC name of (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal (CID 90051210) is (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal.
What is the SMILES notation for (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal?
The canonical SMILES for (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal is COc1cc(OC)c(F)c(N2Cc3cnc4c(ccn4N[C@H](C=O)CO)c3CC2=O)c1F.
What is the InChIKey of (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal?
The InChIKey is JHTVADXPIQNDNF-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20F2N4O5/c1-31-15-6-16(32-2)19(23)20(18(15)22)26-8-11-7-24-21-13(14(11)5-17(26)30)3-4-27(21)25-12(9-28)10-29/h3-4,6-7,9,12,25,29H,5,8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal?
(2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal has a molecular weight of 446.41 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal is sourced from PubChem (CID 90051210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).