7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C23H28F2N6O2 — CID 155138090

IUPAC7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCN1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3F)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C23H28F2N6O2/c1-30-6-2-3-14(13-30)27-22-20(25)16-12-26-23(32)19(16)21(29-22)28-18-5-4-15(11-17(18)24)31-7-9-33-10-8-31/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H,26,32)(H2,27,28,29)
InChIKeyKIGIHWLGKQMREK-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.69
Rot. Bonds5

About 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 155138090) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID155138090
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Name7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCN1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3F)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C23H28F2N6O2/c1-30-6-2-3-14(13-30)27-22-20(25)16-12-26-23(32)19(16)21(29-22)28-18-5-4-15(11-17(18)24)31-7-9-33-10-8-31/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H,26,32)(H2,27,28,29)
InChIKeyKIGIHWLGKQMREK-UHFFFAOYSA-N
XLogP2.69
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 155138090) is 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is CN1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3F)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is KIGIHWLGKQMREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-30-6-2-3-14(13-30)27-22-20(25)16-12-26-23(32)19(16)21(29-22)28-18-5-4-15(11-17(18)24)31-7-9-33-10-8-31/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H,26,32)(H2,27,28,29).
What are the key properties of 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 458.51 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-6-[(1-methylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 155138090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).