(2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C21H21F4N7O — CID 164572629

About (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

(2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164572629) has the molecular formula C21H21F4N7O and a molecular weight of 463.44 g/mol. Its IUPAC name is (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 164572629
• Molecular Formula: C21H21F4N7O
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.17
• IUPAC Name: (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: O=C(C1CCC1(F)F)N1C2CCC1CN(c1ncnn3cc(-c4cnn(C(F)F)c4)cc13)C2
• InChI: InChI=1S/C21H21F4N7O/c22-20(23)31-8-13(6-27-31)12-5-17-18(26-11-28-30(17)7-12)29-9-14-1-2-15(10-29)32(14)19(33)16-3-4-21(16,24)25/h5-8,11,14-16,20H,1-4,9-10H2
• InChIKey: BQDBXWBHMSAMNS-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 71.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164572629) is (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1CCC1(F)F)N1C2CCC1CN(c1ncnn3cc(-c4cnn(C(F)F)c4)cc13)C2.

What is the InChIKey of (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is BQDBXWBHMSAMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7O/c22-20(23)31-8-13(6-27-31)12-5-17-18(26-11-28-30(17)7-12)29-9-14-1-2-15(10-29)32(14)19(33)16-3-4-21(16,24)25/h5-8,11,14-16,20H,1-4,9-10H2.

What are the key properties of (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

(2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 463.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluorocyclobutyl)-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164572629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).