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

C17H19F3N6O — CID 58317618

IUPAC6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCn1cc(-c2nc(NC3CCCC(F)(F)[C@@H]3N)c(F)c3c2C(=O)NC3)cn1
InChIInChI=1S/C17H19F3N6O/c1-26-7-8(5-23-26)13-11-9(6-22-16(11)27)12(18)15(25-13)24-10-3-2-4-17(19,20)14(10)21/h5,7,10,14H,2-4,6,21H2,1H3,(H,22,27)(H,24,25)/t10?,14-/m1/s1
InChIKeyXOTZDLZZONOQJK-LNUXAPHWSA-N
MW380.37 g/mol
LogP1.79
Rot. Bonds3

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

6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317618) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID58317618
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCn1cc(-c2nc(NC3CCCC(F)(F)[C@@H]3N)c(F)c3c2C(=O)NC3)cn1
InChIInChI=1S/C17H19F3N6O/c1-26-7-8(5-23-26)13-11-9(6-22-16(11)27)12(18)15(25-13)24-10-3-2-4-17(19,20)14(10)21/h5,7,10,14H,2-4,6,21H2,1H3,(H,22,27)(H,24,25)/t10?,14-/m1/s1
InChIKeyXOTZDLZZONOQJK-LNUXAPHWSA-N
XLogP1.79
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 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) is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cn1cc(-c2nc(NC3CCCC(F)(F)[C@@H]3N)c(F)c3c2C(=O)NC3)cn1.
What is the InChIKey of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is XOTZDLZZONOQJK-LNUXAPHWSA-N. The full InChI is InChI=1S/C17H19F3N6O/c1-26-7-8(5-23-26)13-11-9(6-22-16(11)27)12(18)15(25-13)24-10-3-2-4-17(19,20)14(10)21/h5,7,10,14H,2-4,6,21H2,1H3,(H,22,27)(H,24,25)/t10?,14-/m1/s1.
What are the key properties of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 380.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).