N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C23H25F2N5O — CID 165037245

About N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine

N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 165037245) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
• PubChem CID: 165037245
• Molecular Formula: C23H25F2N5O
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.20
• IUPAC Name: N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
• SMILES: CC(Nc1ccn2ncc(-c3ccn(C(C)C)c3)c2n1)c1cc(F)ccc1OCCF
• InChI: InChI=1S/C23H25F2N5O/c1-15(2)29-9-6-17(14-29)20-13-26-30-10-7-22(28-23(20)30)27-16(3)19-12-18(25)4-5-21(19)31-11-8-24/h4-7,9-10,12-16H,8,11H2,1-3H3,(H,27,28)
• InChIKey: XZYOYINJYJNLJE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 56.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?

The IUPAC name of N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 165037245) is N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

What is the SMILES notation for N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?

The canonical SMILES for N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(-c3ccn(C(C)C)c3)c2n1)c1cc(F)ccc1OCCF.

What is the InChIKey of N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?

The InChIKey is XZYOYINJYJNLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-15(2)29-9-6-17(14-29)20-13-26-30-10-7-22(28-23(20)30)27-16(3)19-12-18(25)4-5-21(19)31-11-8-24/h4-7,9-10,12-16H,8,11H2,1-3H3,(H,27,28).

What are the key properties of N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?

N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 425.48 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 165037245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).