[3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone

C27H29F3N8O — CID 134440680

About [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone

[3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone (PubChem CID 134440680) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone
• PubChem CID: 134440680
• Molecular Formula: C27H29F3N8O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone
• SMILES: CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCC(C(F)F)C4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1
• InChI: InChI=1S/C27H29F3N8O/c1-5-20-24(17-6-8-19(28)9-7-17)36(4)35-26(20)33-21-12-22(32-14-31-21)38-16(3)23(15(2)34-38)27(39)37-11-10-18(13-37)25(29)30/h6-9,12,14,18,25H,5,10-11,13H2,1-4H3,(H,31,32,33,35)
• InChIKey: AVDUSSSVSBAKBJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone?

The IUPAC name of [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone (CID 134440680) is [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone.

What is the SMILES notation for [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone?

The canonical SMILES for [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone is CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCC(C(F)F)C4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1.

What is the InChIKey of [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone?

The InChIKey is AVDUSSSVSBAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-5-20-24(17-6-8-19(28)9-7-17)36(4)35-26(20)33-21-12-22(32-14-31-21)38-16(3)23(15(2)34-38)27(39)37-11-10-18(13-37)25(29)30/h6-9,12,14,18,25H,5,10-11,13H2,1-4H3,(H,31,32,33,35).

What are the key properties of [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone?

[3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone has a molecular weight of 538.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)pyrrolidin-1-yl]-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone is sourced from PubChem (CID 134440680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).