6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol

C21H24ClFN4O4 — CID 137083200

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol
SMILESCOc1ccc(Cn2cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(Cl)c3c2O)c(CO)c1
InChIInChI=1S/C21H24ClFN4O4/c1-30-13-3-2-11(12(6-13)9-28)7-27-8-14-17(21(27)29)19(22)26-20(18(14)23)25-16-4-5-31-10-15(16)24/h2-3,6,8,15-16,25,28-29H,4-5,7,9-10,24H2,1H3/t15-,16+/m0/s1
InChIKeyRONDHKOOFIQZIK-JKSUJKDBSA-N
MW450.90 g/mol
LogP2.61
Rot. Bonds6

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137083200) has the molecular formula C21H24ClFN4O4 and a molecular weight of 450.90 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137083200
Molecular FormulaC21H24ClFN4O4
Molecular Weight450.90 g/mol
Exact Mass450.15
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol
SMILESCOc1ccc(Cn2cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(Cl)c3c2O)c(CO)c1
InChIInChI=1S/C21H24ClFN4O4/c1-30-13-3-2-11(12(6-13)9-28)7-27-8-14-17(21(27)29)19(22)26-20(18(14)23)25-16-4-5-31-10-15(16)24/h2-3,6,8,15-16,25,28-29H,4-5,7,9-10,24H2,1H3/t15-,16+/m0/s1
InChIKeyRONDHKOOFIQZIK-JKSUJKDBSA-N
XLogP2.61
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol with MolForge

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Related Compounds

8-[(1S,4R)-4-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxy-5-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 132205386
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol
CID 137108394
(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137133657
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol
CID 137139780
4,6-Dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol
CID 137153287

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol (CID 137083200) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol is COc1ccc(Cn2cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(Cl)c3c2O)c(CO)c1.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is RONDHKOOFIQZIK-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24ClFN4O4/c1-30-13-3-2-11(12(6-13)9-28)7-27-8-14-17(21(27)29)19(22)26-20(18(14)23)25-16-4-5-31-10-15(16)24/h2-3,6,8,15-16,25,28-29H,4-5,7,9-10,24H2,1H3/t15-,16+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 450.90 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-chloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137083200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).