(1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid

C26H27F3N4O3 — CID 134431270

About (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid

(1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid (PubChem CID 134431270) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid
• PubChem CID: 134431270
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid
• SMILES: CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(C4[C@@H](C(=O)O)C4(F)F)cc3F)nn12
• InChI: InChI=1S/C26H27F3N4O3/c1-3-16-12-20(24(34)32-10-6-4-5-7-14(32)2)30-21-13-19(31-33(16)21)17-9-8-15(11-18(17)27)22-23(25(35)36)26(22,28)29/h8-9,11-14,22-23H,3-7,10H2,1-2H3,(H,35,36)/t14-,22?,23+/m1/s1
• InChIKey: QGSVBHHREGTLQR-MMPPVAAOSA-N
• XLogP: 4.94
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid?

The IUPAC name of (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid (CID 134431270) is (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid.

What is the SMILES notation for (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid?

The canonical SMILES for (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid is CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(C4[C@@H](C(=O)O)C4(F)F)cc3F)nn12.

What is the InChIKey of (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid?

The InChIKey is QGSVBHHREGTLQR-MMPPVAAOSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-3-16-12-20(24(34)32-10-6-4-5-7-14(32)2)30-21-13-19(31-33(16)21)17-9-8-15(11-18(17)27)22-23(25(35)36)26(22,28)29/h8-9,11-14,22-23H,3-7,10H2,1-2H3,(H,35,36)/t14-,22?,23+/m1/s1.

What are the key properties of (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid?

(1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid has a molecular weight of 500.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-2,2-difluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 134431270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).