7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C26H30F2N6O3 — CID 146367237

IUPAC7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCOC[C@@H]4C)cc3F)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C26H30F2N6O3/c1-3-21(35)33-8-4-5-16(13-33)30-25-23(28)18-12-29-26(36)22(18)24(32-25)31-20-7-6-17(11-19(20)27)34-9-10-37-14-15(34)2/h3,6-7,11,15-16H,1,4-5,8-10,12-14H2,2H3,(H,29,36)(H2,30,31,32)/t15-,16+/m0/s1
InChIKeyOSYKPCAYDHNSMA-JKSUJKDBSA-N
MW512.56 g/mol
LogP3.16
Rot. Bonds6

About 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367237) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367237
Molecular FormulaC26H30F2N6O3
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Name7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCOC[C@@H]4C)cc3F)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C26H30F2N6O3/c1-3-21(35)33-8-4-5-16(13-33)30-25-23(28)18-12-29-26(36)22(18)24(32-25)31-20-7-6-17(11-19(20)27)34-9-10-37-14-15(34)2/h3,6-7,11,15-16H,1,4-5,8-10,12-14H2,2H3,(H,29,36)(H2,30,31,32)/t15-,16+/m0/s1
InChIKeyOSYKPCAYDHNSMA-JKSUJKDBSA-N
XLogP3.16
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367237) is 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCOC[C@@H]4C)cc3F)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is OSYKPCAYDHNSMA-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-3-21(35)33-8-4-5-16(13-33)30-25-23(28)18-12-29-26(36)22(18)24(32-25)31-20-7-6-17(11-19(20)27)34-9-10-37-14-15(34)2/h3,6-7,11,15-16H,1,4-5,8-10,12-14H2,2H3,(H,29,36)(H2,30,31,32)/t15-,16+/m0/s1.
What are the key properties of 7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-[2-fluoro-4-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 512.56 g/mol, XLogP of 3.16, 6 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-[(3S)-3-methylmorpholin-4-yl]anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).