[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone

C24H26F2N8O — CID 168772929

About [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone

[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone (PubChem CID 168772929) has the molecular formula C24H26F2N8O and a molecular weight of 480.52 g/mol. Its IUPAC name is [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 168772929
• Molecular Formula: C24H26F2N8O
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.22
• IUPAC Name: [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
• SMILES: CC1(C(=O)N2CCCC2)CC(Nc2ncc3c(-c4ccc5nnn(CC(F)F)c5c4)c[nH]c3n2)C1
• InChI: InChI=1S/C24H26F2N8O/c1-24(22(35)33-6-2-3-7-33)9-15(10-24)29-23-28-12-17-16(11-27-21(17)30-23)14-4-5-18-19(8-14)34(32-31-18)13-20(25)26/h4-5,8,11-12,15,20H,2-3,6-7,9-10,13H2,1H3,(H2,27,28,29,30)
• InChIKey: BAECWHUKJVNDMT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone (CID 168772929) is [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone is CC1(C(=O)N2CCCC2)CC(Nc2ncc3c(-c4ccc5nnn(CC(F)F)c5c4)c[nH]c3n2)C1.

What is the InChIKey of [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone?

The InChIKey is BAECWHUKJVNDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O/c1-24(22(35)33-6-2-3-7-33)9-15(10-24)29-23-28-12-17-16(11-27-21(17)30-23)14-4-5-18-19(8-14)34(32-31-18)13-20(25)26/h4-5,8,11-12,15,20H,2-3,6-7,9-10,13H2,1H3,(H2,27,28,29,30).

What are the key properties of [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone?

[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone has a molecular weight of 480.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 168772929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).