2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C27H26FN7O3 — CID 130319461

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 130319461) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
• PubChem CID: 130319461
• Molecular Formula: C27H26FN7O3
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
• SMILES: CCC(=O)C(C)NC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(=O)N2
• InChI: InChI=1S/C27H26FN7O3/c1-5-18(36)14(2)30-25(37)21-19-22(33-26(38)27(19,3)4)32-23(31-21)20-16-10-8-12-29-24(16)35(34-20)13-15-9-6-7-11-17(15)28/h6-12,14H,5,13H2,1-4H3,(H,30,37)(H,31,32,33,38)
• InChIKey: OBBKFKSQGKWMEE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?

The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 130319461) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is CCC(=O)C(C)NC(=O)c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2c1C(C)(C)C(=O)N2.

What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?

The InChIKey is OBBKFKSQGKWMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-5-18(36)14(2)30-25(37)21-19-22(33-26(38)27(19,3)4)32-23(31-21)20-16-10-8-12-29-24(16)35(34-20)13-15-9-6-7-11-17(15)28/h6-12,14H,5,13H2,1-4H3,(H,30,37)(H,31,32,33,38).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-N-(3-oxopentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 130319461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).