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

C17H19FN4OS — CID 53251175

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2cccs2)c2c(c1F)CNC2=O
InChIInChI=1S/C17H19FN4OS/c18-14-9-8-20-17(23)13(9)15(12-6-3-7-24-12)22-16(14)21-11-5-2-1-4-10(11)19/h3,6-7,10-11H,1-2,4-5,8,19H2,(H,20,23)(H,21,22)/t10-,11+/m0/s1
InChIKeyNKPIDKJVHYGCQT-WDEREUQCSA-N
MW346.43 g/mol
LogP2.87
Rot. Bonds3

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53251175) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53251175
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2cccs2)c2c(c1F)CNC2=O
InChIInChI=1S/C17H19FN4OS/c18-14-9-8-20-17(23)13(9)15(12-6-3-7-24-12)22-16(14)21-11-5-2-1-4-10(11)19/h3,6-7,10-11H,1-2,4-5,8,19H2,(H,20,23)(H,21,22)/t10-,11+/m0/s1
InChIKeyNKPIDKJVHYGCQT-WDEREUQCSA-N
XLogP2.87
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-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

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53251175) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-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-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1CCCC[C@H]1Nc1nc(-c2cccs2)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is NKPIDKJVHYGCQT-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19FN4OS/c18-14-9-8-20-17(23)13(9)15(12-6-3-7-24-12)22-16(14)21-11-5-2-1-4-10(11)19/h3,6-7,10-11H,1-2,4-5,8,19H2,(H,20,23)(H,21,22)/t10-,11+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 346.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53251175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).