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

C21H27FN6O — CID 71164916

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCN1CCn2cc(-c3nc(N[C@@H]4CCCC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2C1
InChIInChI=1S/C21H27FN6O/c1-27-6-7-28-10-12(8-13(28)11-27)19-17-14(9-24-21(17)29)18(22)20(26-19)25-16-5-3-2-4-15(16)23/h8,10,15-16H,2-7,9,11,23H2,1H3,(H,24,29)(H,25,26)/t15-,16+/m0/s1
InChIKeyFCZPYUBJLQGDBQ-JKSUJKDBSA-N
MW398.49 g/mol
LogP2.06
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-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-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 71164916) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-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-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID71164916
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCN1CCn2cc(-c3nc(N[C@@H]4CCCC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2C1
InChIInChI=1S/C21H27FN6O/c1-27-6-7-28-10-12(8-13(28)11-27)19-17-14(9-24-21(17)29)18(22)20(26-19)25-16-5-3-2-4-15(16)23/h8,10,15-16H,2-7,9,11,23H2,1H3,(H,24,29)(H,25,26)/t15-,16+/m0/s1
InChIKeyFCZPYUBJLQGDBQ-JKSUJKDBSA-N
XLogP2.06
TPSA88.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-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-(2-methyl-3,4-dihydro-1H-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-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 71164916) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-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-(2-methyl-3,4-dihydro-1H-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-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is CN1CCn2cc(-c3nc(N[C@@H]4CCCC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2C1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is FCZPYUBJLQGDBQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-27-6-7-28-10-12(8-13(28)11-27)19-17-14(9-24-21(17)29)18(22)20(26-19)25-16-5-3-2-4-15(16)23/h8,10,15-16H,2-7,9,11,23H2,1H3,(H,24,29)(H,25,26)/t15-,16+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-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-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 398.49 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 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-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71164916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).