6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C17H20FN5OS — CID 53251010

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)s1
InChIInChI=1S/C17H20FN5OS/c1-8-20-7-12(25-8)15-13-9(6-21-17(13)24)14(18)16(23-15)22-11-5-3-2-4-10(11)19/h7,10-11H,2-6,19H2,1H3,(H,21,24)(H,22,23)/t10-,11+/m0/s1
InChIKeyXYDQHRTVTJCMOX-WDEREUQCSA-N
MW361.45 g/mol
LogP2.58
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53251010) has the molecular formula C17H20FN5OS and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53251010
Molecular FormulaC17H20FN5OS
Molecular Weight361.45 g/mol
Exact Mass361.14
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)s1
InChIInChI=1S/C17H20FN5OS/c1-8-20-7-12(25-8)15-13-9(6-21-17(13)24)14(18)16(23-15)22-11-5-3-2-4-10(11)19/h7,10-11H,2-6,19H2,1H3,(H,21,24)(H,22,23)/t10-,11+/m0/s1
InChIKeyXYDQHRTVTJCMOX-WDEREUQCSA-N
XLogP2.58
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Related Compounds

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 71164915
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
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 71499004
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 71164916
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methyl-1,2-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 53251178
6-[(2-aminocyclohexyl)amino]-4-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 78018757
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-(4-chlorophenyl)ethenyl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 123148444
6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 134177280
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317618
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317576
6-[(2-amino-4,4-difluorocyclopentyl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 67239341
6-[(3-aminooxan-4-yl)amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 78018753

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53251010) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)s1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is XYDQHRTVTJCMOX-WDEREUQCSA-N. The full InChI is InChI=1S/C17H20FN5OS/c1-8-20-7-12(25-8)15-13-9(6-21-17(13)24)14(18)16(23-15)22-11-5-3-2-4-10(11)19/h7,10-11H,2-6,19H2,1H3,(H,21,24)(H,22,23)/t10-,11+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 361.45 g/mol, XLogP of 2.58, 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-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53251010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).