6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H23FN6O — CID 71499011

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCn1ccn2cc(-c3nc(N[C@@H]4CCCC[C@@H]4N)c(F)c4c3C(=O)NC4)cc12
InChIInChI=1S/C20H23FN6O/c1-26-6-7-27-10-11(8-15(26)27)18-16-12(9-23-20(16)28)17(21)19(25-18)24-14-5-3-2-4-13(14)22/h6-8,10,13-14H,2-5,9,22H2,1H3,(H,23,28)(H,24,25)/t13-,14+/m0/s1
InChIKeyBOHREQSTYGQSDK-UONOGXRCSA-N
MW382.44 g/mol
LogP2.40
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 71499011) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID71499011
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCn1ccn2cc(-c3nc(N[C@@H]4CCCC[C@@H]4N)c(F)c4c3C(=O)NC4)cc12
InChIInChI=1S/C20H23FN6O/c1-26-6-7-27-10-11(8-15(26)27)18-16-12(9-23-20(16)28)17(21)19(25-18)24-14-5-3-2-4-13(14)22/h6-8,10,13-14H,2-5,9,22H2,1H3,(H,23,28)(H,24,25)/t13-,14+/m0/s1
InChIKeyBOHREQSTYGQSDK-UONOGXRCSA-N
XLogP2.40
TPSA89.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-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-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 71499011) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-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-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-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)cc12.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is BOHREQSTYGQSDK-UONOGXRCSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-26-6-7-27-10-11(8-15(26)27)18-16-12(9-23-20(16)28)17(21)19(25-18)24-14-5-3-2-4-13(14)22/h6-8,10,13-14H,2-5,9,22H2,1H3,(H,23,28)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 382.44 g/mol, XLogP of 2.40, 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-(1-methylpyrrolo[1,2-a]imidazol-6-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71499011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).