(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

C22H26ClFN4O4 — CID 137133657

IUPAC(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCOc1ccc(Cn2cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(Cl)c3c2O)c(OC)c1
InChIInChI=1S/C22H26ClFN4O4/c1-11(2)7-15(20(25)29)26-21-18(24)14-10-28(22(30)17(14)19(23)27-21)9-12-5-6-13(31-3)8-16(12)32-4/h5-6,8,10-11,15,26,30H,7,9H2,1-4H3,(H2,25,29)/t15-/m1/s1
InChIKeyCLWZOLPKGCPRAH-OAHLLOKOSA-N
MW464.93 g/mol
LogP3.91
Rot. Bonds9

About (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 137133657) has the molecular formula C22H26ClFN4O4 and a molecular weight of 464.93 g/mol. Its IUPAC name is (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
PubChem CID137133657
Molecular FormulaC22H26ClFN4O4
Molecular Weight464.93 g/mol
Exact Mass464.16
IUPAC Name(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCOc1ccc(Cn2cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(Cl)c3c2O)c(OC)c1
InChIInChI=1S/C22H26ClFN4O4/c1-11(2)7-15(20(25)29)26-21-18(24)14-10-28(22(30)17(14)19(23)27-21)9-12-5-6-13(31-3)8-16(12)32-4/h5-6,8,10-11,15,26,30H,7,9H2,1-4H3,(H2,25,29)/t15-/m1/s1
InChIKeyCLWZOLPKGCPRAH-OAHLLOKOSA-N
XLogP3.91
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137037675
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
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
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
methyl (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoate
CID 137089570
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxy-4-(1-methylpyrazol-4-yl)pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid
CID 137090037
(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanoic acid
CID 137099317
3-[4-[[2-(2-Chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]pyrrolidin-2-one
CID 137108287
3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide
CID 137128830
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
(2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137156137
Methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 137159424

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 137133657) is (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is COc1ccc(Cn2cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(Cl)c3c2O)c(OC)c1.
What is the InChIKey of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The InChIKey is CLWZOLPKGCPRAH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26ClFN4O4/c1-11(2)7-15(20(25)29)26-21-18(24)14-10-28(22(30)17(14)19(23)27-21)9-12-5-6-13(31-3)8-16(12)32-4/h5-6,8,10-11,15,26,30H,7,9H2,1-4H3,(H2,25,29)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
(2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 464.93 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-hydroxypyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 137133657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).