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

C25H30FN5O4 — CID 122663501

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

2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate (PubChem CID 122663501) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: 2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate
• PubChem CID: 122663501
• Molecular Formula: C25H30FN5O4
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.23
• IUPAC Name: 2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate
• SMILES: CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(NC(=O)OCCO)cc3F)nn12
• InChI: InChI=1S/C25H30FN5O4/c1-3-18-14-22(24(33)30-10-6-4-5-7-16(30)2)28-23-15-21(29-31(18)23)19-9-8-17(13-20(19)26)27-25(34)35-12-11-32/h8-9,13-16,32H,3-7,10-12H2,1-2H3,(H,27,34)
• InChIKey: KIYYLHZCXCFQPM-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 109.06 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	483.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate (CID 122663501) is 2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate.

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

The canonical SMILES for 2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate is CCc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(NC(=O)OCCO)cc3F)nn12.

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

The InChIKey is KIYYLHZCXCFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-3-18-14-22(24(33)30-10-6-4-5-7-16(30)2)28-23-15-21(29-31(18)23)19-9-8-17(13-20(19)26)27-25(34)35-12-11-32/h8-9,13-16,32H,3-7,10-12H2,1-2H3,(H,27,34).

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

2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate has a molecular weight of 483.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl N-[4-[7-ethyl-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 122663501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).