(3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide

C23H21BrF3N7O — CID 151955813

About (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide

(3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide (PubChem CID 151955813) has the molecular formula C23H21BrF3N7O and a molecular weight of 548.37 g/mol. Its IUPAC name is (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide
• PubChem CID: 151955813
• Molecular Formula: C23H21BrF3N7O
• Molecular Weight: 548.37 g/mol
• Exact Mass: 547.09
• IUPAC Name: (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide
• SMILES: CC1(C(=O)NCC(F)F)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1
• InChI: InChI=1S/C23H21BrF3N7O/c1-23(21(35)29-11-17(26)27)5-4-13(9-23)31-22-30-10-15-19(24)33-34(20(15)32-22)14-7-12-3-2-6-28-18(12)16(25)8-14/h2-3,6-8,10,13,17H,4-5,9,11H2,1H3,(H,29,35)(H,30,31,32)/t13-,23?/m1/s1
• InChIKey: TXPLCBKHJHEPRT-JHQYKTOJSA-N
• XLogP: 4.62
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.37
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide?

The IUPAC name of (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide (CID 151955813) is (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide.

What is the SMILES notation for (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide?

The canonical SMILES for (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide is CC1(C(=O)NCC(F)F)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1.

What is the InChIKey of (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide?

The InChIKey is TXPLCBKHJHEPRT-JHQYKTOJSA-N. The full InChI is InChI=1S/C23H21BrF3N7O/c1-23(21(35)29-11-17(26)27)5-4-13(9-23)31-22-30-10-15-19(24)33-34(20(15)32-22)14-7-12-3-2-6-28-18(12)16(25)8-14/h2-3,6-8,10,13,17H,4-5,9,11H2,1H3,(H,29,35)(H,30,31,32)/t13-,23?/m1/s1.

What are the key properties of (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide?

(3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide has a molecular weight of 548.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 151955813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).