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

C21H21FN4OS — CID 53250216

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(c1F)CNC2=O
InChIInChI=1S/C21H21FN4OS/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8,10,14-15H,2-3,6-7,9,23H2,(H,24,27)(H,25,26)/t14-,15+/m0/s1
InChIKeyNLHMXERGXZJVSA-LSDHHAIUSA-N
MW396.49 g/mol
LogP4.03
Rot. Bonds3

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53250216) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53250216
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(c1F)CNC2=O
InChIInChI=1S/C21H21FN4OS/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8,10,14-15H,2-3,6-7,9,23H2,(H,24,27)(H,25,26)/t14-,15+/m0/s1
InChIKeyNLHMXERGXZJVSA-LSDHHAIUSA-N
XLogP4.03
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
CID 11951723
(S)-2-phenyl-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 11842628
4-[[(3S)-piperidin-3-yl]amino]-2-thiophen-3-ylthieno[3,2-c]pyridine-7-carboxamide
CID 11951722
4-[[(3S)-piperidin-3-yl]amino]-2-thiophen-2-ylthieno[3,2-c]pyridine-7-carboxamide
CID 11951724
(S)-2-(4-fluorophenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 11951725
(S)-2-(3,4-difluorophenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 11951726
(S)-2-(3,5-difluorophenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 44133238
US20230295171, Example 105
CID 53251340
(S)-2-(benzo[b]thiophen-5-yl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52947335
(S)-2-(2,4-difluorophenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52949803
2-(3-fluorophenyl)-7-[(3S)-piperidin-3-ylamino]thieno[2,3-c]pyridine-4-carboxamide
CID 68502671
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

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53250216) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is NLHMXERGXZJVSA-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8,10,14-15H,2-3,6-7,9,23H2,(H,24,27)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 396.49 g/mol, XLogP of 4.03, 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]-4-(1-benzothiophen-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53250216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).