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

C17H17F5N6O — CID 53250518

IUPAC6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@@H]1[C@H](Nc2nc(-c3cnn(C(F)F)c3)c3c(c2F)CNC3=O)CCCC1(F)F
InChIInChI=1S/C17H17F5N6O/c18-11-8-5-24-15(29)10(8)12(7-4-25-28(6-7)16(19)20)27-14(11)26-9-2-1-3-17(21,22)13(9)23/h4,6,9,13,16H,1-3,5,23H2,(H,24,29)(H,26,27)/t9-,13-/m1/s1
InChIKeyHYXZKQNQMCBUBO-NOZJJQNGSA-N
MW416.35 g/mol
LogP2.65
Rot. Bonds4

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

6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53250518) has the molecular formula C17H17F5N6O and a molecular weight of 416.35 g/mol. Its IUPAC name is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53250518
Molecular FormulaC17H17F5N6O
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@@H]1[C@H](Nc2nc(-c3cnn(C(F)F)c3)c3c(c2F)CNC3=O)CCCC1(F)F
InChIInChI=1S/C17H17F5N6O/c18-11-8-5-24-15(29)10(8)12(7-4-25-28(6-7)16(19)20)27-14(11)26-9-2-1-3-17(21,22)13(9)23/h4,6,9,13,16H,1-3,5,23H2,(H,24,29)(H,26,27)/t9-,13-/m1/s1
InChIKeyHYXZKQNQMCBUBO-NOZJJQNGSA-N
XLogP2.65
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-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

Mivavotinib
CID 53252276
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 53242134
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 146637376
8-(Cyclopentylamino)-1-(2,2,2-trifluoroethyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 45139614
6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-4-pyrazolo[1,5-a]pyridin-3-yl-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 134146337
1-[(3,4-difluorophenyl)methyl]-N-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carboxamide
CID 145967526
US20230295171, Example 60
CID 53250367
US20230295171, Example 63
CID 53250370
US20230295171, Example 65
CID 53250517
6-(cis-2-Amino-3,3-difluorocyclohexylamino)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53250519
(R)-2-(7-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanamide
CID 53250520
US20230295171, Example 71
CID 53250521

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53250518) is 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@@H]1[C@H](Nc2nc(-c3cnn(C(F)F)c3)c3c(c2F)CNC3=O)CCCC1(F)F.
What is the InChIKey of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is HYXZKQNQMCBUBO-NOZJJQNGSA-N. The full InChI is InChI=1S/C17H17F5N6O/c18-11-8-5-24-15(29)10(8)12(7-4-25-28(6-7)16(19)20)27-14(11)26-9-2-1-3-17(21,22)13(9)23/h4,6,9,13,16H,1-3,5,23H2,(H,24,29)(H,26,27)/t9-,13-/m1/s1.
What are the key properties of 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 416.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53250518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).