(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

C26H29FN4O5 — CID 58317552

IUPAC(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(-c4ccco4)c3C2=O)c(OC)c1
InChIInChI=1S/C26H29FN4O5/c1-14(2)10-18(24(28)32)29-25-22(27)17-13-31(12-15-7-8-16(34-3)11-20(15)35-4)26(33)21(17)23(30-25)19-6-5-9-36-19/h5-9,11,14,18H,10,12-13H2,1-4H3,(H2,28,32)(H,29,30)/t18-/m1/s1
InChIKeySTJDQJCDHOBLRT-GOSISDBHSA-N
MW496.54 g/mol
LogP3.97
Rot. Bonds10

About (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 58317552) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
PubChem CID58317552
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(-c4ccco4)c3C2=O)c(OC)c1
InChIInChI=1S/C26H29FN4O5/c1-14(2)10-18(24(28)32)29-25-22(27)17-13-31(12-15-7-8-16(34-3)11-20(15)35-4)26(33)21(17)23(30-25)19-6-5-9-36-19/h5-9,11,14,18H,10,12-13H2,1-4H3,(H2,28,32)(H,29,30)/t18-/m1/s1
InChIKeySTJDQJCDHOBLRT-GOSISDBHSA-N
XLogP3.97
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 58317552) is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is COc1ccc(CN2Cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(-c4ccco4)c3C2=O)c(OC)c1.
What is the InChIKey of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The InChIKey is STJDQJCDHOBLRT-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-14(2)10-18(24(28)32)29-25-22(27)17-13-31(12-15-7-8-16(34-3)11-20(15)35-4)26(33)21(17)23(30-25)19-6-5-9-36-19/h5-9,11,14,18H,10,12-13H2,1-4H3,(H2,28,32)(H,29,30)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 496.54 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(furan-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 58317552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).