6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C21H22ClFN4O — CID 123148444

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(C=Cc2ccc(Cl)cc2)c2c(c1F)CNC2=O
InChIInChI=1S/C21H22ClFN4O/c22-13-8-5-12(6-9-13)7-10-17-18-14(11-25-21(18)28)19(23)20(27-17)26-16-4-2-1-3-15(16)24/h5-10,15-16H,1-4,11,24H2,(H,25,28)(H,26,27)/t15-,16+/m0/s1
InChIKeyGTOSCSXFGOTWAI-JKSUJKDBSA-N
MW400.89 g/mol
LogP3.97
Rot. Bonds4

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 123148444) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID123148444
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(C=Cc2ccc(Cl)cc2)c2c(c1F)CNC2=O
InChIInChI=1S/C21H22ClFN4O/c22-13-8-5-12(6-9-13)7-10-17-18-14(11-25-21(18)28)19(23)20(27-17)26-16-4-2-1-3-15(16)24/h5-10,15-16H,1-4,11,24H2,(H,25,28)(H,26,27)/t15-,16+/m0/s1
InChIKeyGTOSCSXFGOTWAI-JKSUJKDBSA-N
XLogP3.97
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 123148444) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1CCCC[C@H]1Nc1nc(C=Cc2ccc(Cl)cc2)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is GTOSCSXFGOTWAI-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c22-13-8-5-12(6-9-13)7-10-17-18-14(11-25-21(18)28)19(23)20(27-17)26-16-4-2-1-3-15(16)24/h5-10,15-16H,1-4,11,24H2,(H,25,28)(H,26,27)/t15-,16+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 400.89 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 123148444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).