6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C28H19ClF3N9O2 — CID 166898819

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 166898819) has the molecular formula C28H19ClF3N9O2 and a molecular weight of 605.97 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 166898819
• Molecular Formula: C28H19ClF3N9O2
• Molecular Weight: 605.97 g/mol
• Exact Mass: 605.13
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: CC(c1cnc(N2Cc3ncccc3C2=O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C28H19ClF3N9O2/c1-14(15-7-35-28(36-8-15)40-13-22-17(27(40)43)3-2-6-34-22)41-12-16(9-37-41)38-26(42)21-11-33-10-20(39-21)23-18(25(31)32)4-5-19(29)24(23)30/h2-12,14,25H,13H2,1H3,(H,38,42)
• InChIKey: NJURILLREWSMRS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 131.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.97
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 166898819) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1cnc(N2Cc3ncccc3C2=O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is NJURILLREWSMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N9O2/c1-14(15-7-35-28(36-8-15)40-13-22-17(27(40)43)3-2-6-34-22)41-12-16(9-37-41)38-26(42)21-11-33-10-20(39-21)23-18(25(31)32)4-5-19(29)24(23)30/h2-12,14,25H,13H2,1H3,(H,38,42).

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 605.97 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166898819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).