(3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H26F2N6O — CID 137387750

About (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 137387750) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 137387750
• Molecular Formula: C28H26F2N6O
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.21
• IUPAC Name: (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CC1(C(=O)N2CCc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3C2)CC(F)(F)C1
• InChI: InChI=1S/C28H26F2N6O/c1-27(16-28(29,30)17-27)26(37)36-11-9-19-2-3-20(12-21(19)15-36)25-31-10-8-24(35-25)34-23-6-4-18(5-7-23)22-13-32-33-14-22/h2-8,10,12-14H,9,11,15-17H2,1H3,(H,32,33)(H,31,34,35)
• InChIKey: NRQLONHNKNBGKZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 137387750) is (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1(C(=O)N2CCc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3C2)CC(F)(F)C1.

What is the InChIKey of (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is NRQLONHNKNBGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O/c1-27(16-28(29,30)17-27)26(37)36-11-9-19-2-3-20(12-21(19)15-36)25-31-10-8-24(35-25)34-23-6-4-18(5-7-23)22-13-32-33-14-22/h2-8,10,12-14H,9,11,15-17H2,1H3,(H,32,33)(H,31,34,35).

What are the key properties of (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

(3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 500.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 137387750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).