tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate

C27H34FN5O3 — CID 134430768

About tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate

tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate (PubChem CID 134430768) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate
• PubChem CID: 134430768
• Molecular Formula: C27H34FN5O3
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.26
• IUPAC Name: tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate
• SMILES: CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3cc(NC(=O)OC(C)(C)C)ccc3F)nn12
• InChI: InChI=1S/C27H34FN5O3/c1-6-19-15-23(25(34)32-13-9-7-8-10-17(32)2)30-24-16-22(31-33(19)24)20-14-18(11-12-21(20)28)29-26(35)36-27(3,4)5/h11-12,14-17H,6-10,13H2,1-5H3,(H,29,35)
• InChIKey: AFKTVSKFKOMZGI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate (CID 134430768) is tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate is CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3cc(NC(=O)OC(C)(C)C)ccc3F)nn12.

What is the InChIKey of tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate?

The InChIKey is AFKTVSKFKOMZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-6-19-15-23(25(34)32-13-9-7-8-10-17(32)2)30-24-16-22(31-33(19)24)20-14-18(11-12-21(20)28)29-26(35)36-27(3,4)5/h11-12,14-17H,6-10,13H2,1-5H3,(H,29,35).

What are the key properties of tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate?

tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate has a molecular weight of 495.60 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 134430768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).