6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H23FN6O2 — CID 71499004

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2cc3n(c2)CCNC3=O)c2c(c1F)CNC2=O
InChIInChI=1S/C20H23FN6O2/c21-16-11-8-24-20(29)15(11)17(10-7-14-19(28)23-5-6-27(14)9-10)26-18(16)25-13-4-2-1-3-12(13)22/h7,9,12-13H,1-6,8,22H2,(H,23,28)(H,24,29)(H,25,26)/t12-,13+/m0/s1
InChIKeyRJDDTLCPSXBIPF-QWHCGFSZSA-N
MW398.44 g/mol
LogP1.36
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 71499004) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID71499004
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2cc3n(c2)CCNC3=O)c2c(c1F)CNC2=O
InChIInChI=1S/C20H23FN6O2/c21-16-11-8-24-20(29)15(11)17(10-7-14-19(28)23-5-6-27(14)9-10)26-18(16)25-13-4-2-1-3-12(13)22/h7,9,12-13H,1-6,8,22H2,(H,23,28)(H,24,29)(H,25,26)/t12-,13+/m0/s1
InChIKeyRJDDTLCPSXBIPF-QWHCGFSZSA-N
XLogP1.36
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 71499004) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1CCCC[C@H]1Nc1nc(-c2cc3n(c2)CCNC3=O)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is RJDDTLCPSXBIPF-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H23FN6O2/c21-16-11-8-24-20(29)15(11)17(10-7-14-19(28)23-5-6-27(14)9-10)26-18(16)25-13-4-2-1-3-12(13)22/h7,9,12-13H,1-6,8,22H2,(H,23,28)(H,24,29)(H,25,26)/t12-,13+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 398.44 g/mol, XLogP of 1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71499004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).