6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol

C22H24ClF3N4O3 — CID 137139780

IUPAC6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol
SMILESCOc1ccc(Cn2cc3c(F)c(NC4CCCC(F)(F)[C@@H]4N)nc(Cl)c3c2O)c(OC)c1
InChIInChI=1S/C22H24ClF3N4O3/c1-32-12-6-5-11(15(8-12)33-2)9-30-10-13-16(21(30)31)19(23)29-20(17(13)24)28-14-4-3-7-22(25,26)18(14)27/h5-6,8,10,14,18,28,31H,3-4,7,9,27H2,1-2H3/t14?,18-/m1/s1
InChIKeyKSPSYISFYXSQQI-XPKAQORNSA-N
MW484.91 g/mol
LogP4.53
Rot. Bonds6

About 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol

6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137139780) has the molecular formula C22H24ClF3N4O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol
PubChem CID137139780
Molecular FormulaC22H24ClF3N4O3
Molecular Weight484.91 g/mol
Exact Mass484.15
IUPAC Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol
SMILESCOc1ccc(Cn2cc3c(F)c(NC4CCCC(F)(F)[C@@H]4N)nc(Cl)c3c2O)c(OC)c1
InChIInChI=1S/C22H24ClF3N4O3/c1-32-12-6-5-11(15(8-12)33-2)9-30-10-13-16(21(30)31)19(23)29-20(17(13)24)28-14-4-3-7-22(25,26)18(14)27/h5-6,8,10,14,18,28,31H,3-4,7,9,27H2,1-2H3/t14?,18-/m1/s1
InChIKeyKSPSYISFYXSQQI-XPKAQORNSA-N
XLogP4.53
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol with MolForge

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Related Compounds

6-[(2-Amino-3,3-difluorocyclohexyl)amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-1,3-dihydropyrrolo[3,4-c]pyridin-3-ol
CID 123547137
2-(2,6-Difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 137030091
2-(2-Chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(ethylaminomethyl)-2-pyridinyl]amino]pyrrolo[3,4-b]pyridin-5-ol
CID 137047573
2-(2,6-Difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-fluoro-2-pyridinyl)amino]pyrrolo[3,4-b]pyridin-5-ol
CID 137047659
4-Amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-d]pyrimidin-5-ol
CID 137047751
2-(2,6-Difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 137058849
tert-butyl N-[(3S)-1-[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]carbamate
CID 137060570
4,6-Dichloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol
CID 137061468
2-(2,6-Difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137069165
4-[[5-(3,3-Difluoroazetidin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137069197
4-[[5-[Tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137076954
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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 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) is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol is COc1ccc(Cn2cc3c(F)c(NC4CCCC(F)(F)[C@@H]4N)nc(Cl)c3c2O)c(OC)c1.
What is the InChIKey of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is KSPSYISFYXSQQI-XPKAQORNSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3/c1-32-12-6-5-11(15(8-12)33-2)9-30-10-13-16(21(30)31)19(23)29-20(17(13)24)28-14-4-3-7-22(25,26)18(14)27/h5-6,8,10,14,18,28,31H,3-4,7,9,27H2,1-2H3/t14?,18-/m1/s1.
What are the key properties of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol?
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 484.91 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoropyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137139780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).