(2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

C27H28FN5O4S — CID 58317612

About (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

(2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 58317612) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
• PubChem CID: 58317612
• Molecular Formula: C27H28FN5O4S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
• SMILES: COc1ccc(CN2Cc3c(F)c(N[C@H](CC(C)C)C(N)=O)nc(-c4ccc(C#N)s4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C27H28FN5O4S/c1-14(2)9-19(25(30)34)31-26-23(28)18-13-33(12-15-5-6-16(36-3)10-20(15)37-4)27(35)22(18)24(32-26)21-8-7-17(11-29)38-21/h5-8,10,14,19H,9,12-13H2,1-4H3,(H2,30,34)(H,31,32)/t19-/m1/s1
• InChIKey: OXONEPWAKSSNQP-LJQANCHMSA-N
• XLogP: 4.31
• TPSA: 130.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 58317612) is (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-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(-c4ccc(C#N)s4)c3C2=O)c(OC)c1.

What is the InChIKey of (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?

The InChIKey is OXONEPWAKSSNQP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-14(2)9-19(25(30)34)31-26-23(28)18-13-33(12-15-5-6-16(36-3)10-20(15)37-4)27(35)22(18)24(32-26)21-8-7-17(11-29)38-21/h5-8,10,14,19H,9,12-13H2,1-4H3,(H2,30,34)(H,31,32)/t19-/m1/s1.

What are the key properties of (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?

(2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 537.62 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 58317612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).