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

C17H19FN4O2S — CID 58317515

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1csc(-c2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c2C(=O)NC3)c1
InChIInChI=1S/C17H19FN4O2S/c1-8-4-12(25-7-8)15-13-9(5-20-17(13)23)14(18)16(22-15)21-11-2-3-24-6-10(11)19/h4,7,10-11H,2-3,5-6,19H2,1H3,(H,20,23)(H,21,22)/t10-,11+/m0/s1
InChIKeyDWTOIXQXYXFUSJ-WDEREUQCSA-N
MW362.43 g/mol
LogP2.03
Rot. Bonds3

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

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317515) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID58317515
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1csc(-c2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c2C(=O)NC3)c1
InChIInChI=1S/C17H19FN4O2S/c1-8-4-12(25-7-8)15-13-9(5-20-17(13)23)14(18)16(22-15)21-11-2-3-24-6-10(11)19/h4,7,10-11H,2-3,5-6,19H2,1H3,(H,20,23)(H,21,22)/t10-,11+/m0/s1
InChIKeyDWTOIXQXYXFUSJ-WDEREUQCSA-N
XLogP2.03
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230295171, Example 105
CID 53251340
US20230295171, Example 52
CID 53250216
6-((3R,4R)-3-Aminotetrahydro-2H-pyran-4-ylamino)-7-fluoro-4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251009
6-((3R,4R)-3-Aminotetrahydro-2H-pyran-4-ylamino)-7-fluoro-4-(thiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251013
US20230295171, Example 128
CID 53251174
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(thiophen-2-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251175
6-((3R,4R)-3-Aminotetrahydro-2H-pyran-4-ylamino)-7-fluoro-4-(3-methylisothiazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251178
US20230295171, Example 133
CID 53251179
US20230295171, Example 106
CID 53251339
US20230295171, Example 108
CID 53251342
US20230295171, Example 103
CID 58317576
US20230295171, Example 109
CID 58317613

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 58317515) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-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-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cc1csc(-c2nc(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-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is DWTOIXQXYXFUSJ-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-8-4-12(25-7-8)15-13-9(5-20-17(13)23)14(18)16(22-15)21-11-2-3-24-6-10(11)19/h4,7,10-11H,2-3,5-6,19H2,1H3,(H,20,23)(H,21,22)/t10-,11+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 362.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 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-(4-methylthiophen-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).