N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C22H21F6N9 — CID 177194286

About N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine

N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 177194286) has the molecular formula C22H21F6N9 and a molecular weight of 525.46 g/mol. Its IUPAC name is N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 177194286
• Molecular Formula: C22H21F6N9
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.18
• IUPAC Name: N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: C[C@](CNc1cc(C(F)(F)F)nc2cc(C(F)(F)F)nn12)(c1ccccc1)C1CN(c2n[nH]c(N)n2)C1
• InChI: InChI=1S/C22H21F6N9/c1-20(12-5-3-2-4-6-12,13-9-36(10-13)19-32-18(29)33-34-19)11-30-16-7-14(21(23,24)25)31-17-8-15(22(26,27)28)35-37(16)17/h2-8,13,30H,9-11H2,1H3,(H3,29,32,33,34)/t20-/m0/s1
• InChIKey: SDYLLYYGIUIPAI-FQEVSTJZSA-N
• XLogP: 3.97
• TPSA: 113.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 177194286) is N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[C@](CNc1cc(C(F)(F)F)nc2cc(C(F)(F)F)nn12)(c1ccccc1)C1CN(c2n[nH]c(N)n2)C1.

What is the InChIKey of N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is SDYLLYYGIUIPAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F6N9/c1-20(12-5-3-2-4-6-12,13-9-36(10-13)19-32-18(29)33-34-19)11-30-16-7-14(21(23,24)25)31-17-8-15(22(26,27)28)35-37(16)17/h2-8,13,30H,9-11H2,1H3,(H3,29,32,33,34)/t20-/m0/s1.

What are the key properties of N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 525.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[1-(5-amino-1H-1,2,4-triazol-3-yl)azetidin-3-yl]-2-phenylpropyl]-2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 177194286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).