[7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone

C27H29FN8O — CID 170117162

About [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone

[7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone (PubChem CID 170117162) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone
• PubChem CID: 170117162
• Molecular Formula: C27H29FN8O
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.24
• IUPAC Name: [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone
• SMILES: CC1(F)CN(C(=O)c2cc3c([nH]2)C(C)(C)N(c2nccc(Nc4ccc(-c5cn[nH]c5)cc4)n2)CC3)C1
• InChI: InChI=1S/C27H29FN8O/c1-26(2)23-18(12-21(33-23)24(37)35-15-27(3,28)16-35)9-11-36(26)25-29-10-8-22(34-25)32-20-6-4-17(5-7-20)19-13-30-31-14-19/h4-8,10,12-14,33H,9,11,15-16H2,1-3H3,(H,30,31)(H,29,32,34)
• InChIKey: UGYKIKFFKMBOES-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 105.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone?

The IUPAC name of [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone (CID 170117162) is [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone.

What is the SMILES notation for [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone?

The canonical SMILES for [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone is CC1(F)CN(C(=O)c2cc3c([nH]2)C(C)(C)N(c2nccc(Nc4ccc(-c5cn[nH]c5)cc4)n2)CC3)C1.

What is the InChIKey of [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone?

The InChIKey is UGYKIKFFKMBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-26(2)23-18(12-21(33-23)24(37)35-15-27(3,28)16-35)9-11-36(26)25-29-10-8-22(34-25)32-20-6-4-17(5-7-20)19-13-30-31-14-19/h4-8,10,12-14,33H,9,11,15-16H2,1-3H3,(H,30,31)(H,29,32,34).

What are the key properties of [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone?

[7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone has a molecular weight of 500.58 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7,7-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-(3-fluoro-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 170117162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).