6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C19H22FN5O2 — CID 58317591

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c2C(=O)NC3)c1
InChIInChI=1S/C19H22FN5O2/c1-10-3-2-4-11(7-10)23-17-15-12(8-22-19(15)26)16(20)18(25-17)24-14-5-6-27-9-13(14)21/h2-4,7,13-14H,5-6,8-9,21H2,1H3,(H,22,26)(H2,23,24,25)/t13-,14+/m0/s1
InChIKeyRYTHBHCGOWZNDF-UONOGXRCSA-N
MW371.42 g/mol
LogP2.04
Rot. Bonds4

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317591) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID58317591
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c2C(=O)NC3)c1
InChIInChI=1S/C19H22FN5O2/c1-10-3-2-4-11(7-10)23-17-15-12(8-22-19(15)26)16(20)18(25-17)24-14-5-6-27-9-13(14)21/h2-4,7,13-14H,5-6,8-9,21H2,1H3,(H,22,26)(H2,23,24,25)/t13-,14+/m0/s1
InChIKeyRYTHBHCGOWZNDF-UONOGXRCSA-N
XLogP2.04
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-((1R,2S)-2-Aminocyclohexylamino)-7-chloro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53250672
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 53250673
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145981275
6-(3-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44569925
6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44570119
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317600
6-((R)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118038598
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043313
7-Fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367099
N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide
CID 147621284

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 58317591) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c2C(=O)NC3)c1.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is RYTHBHCGOWZNDF-UONOGXRCSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-10-3-2-4-11(7-10)23-17-15-12(8-22-19(15)26)16(20)18(25-17)24-14-5-6-27-9-13(14)21/h2-4,7,13-14H,5-6,8-9,21H2,1H3,(H,22,26)(H2,23,24,25)/t13-,14+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 371.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).