N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C19H19F5N6O3S — CID 165394079

About N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 165394079) has the molecular formula C19H19F5N6O3S and a molecular weight of 506.46 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 165394079
• Molecular Formula: C19H19F5N6O3S
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CCS(=O)(=O)c1nn2c(NCC3CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
• InChI: InChI=1S/C19H19F5N6O3S/c1-2-34(31,32)17-15(16-25-6-5-13(30(16)29-17)27-7-11-3-4-11)12-8-28-14(9-26-12)33-10-18(20,21)19(22,23)24/h5-6,8-9,11,27H,2-4,7,10H2,1H3
• InChIKey: CPQWEXPFUUTTLL-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 111.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 165394079) is N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CCS(=O)(=O)c1nn2c(NCC3CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.

What is the InChIKey of N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is CPQWEXPFUUTTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6O3S/c1-2-34(31,32)17-15(16-25-6-5-13(30(16)29-17)27-7-11-3-4-11)12-8-28-14(9-26-12)33-10-18(20,21)19(22,23)24/h5-6,8-9,11,27H,2-4,7,10H2,1H3.

What are the key properties of N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 506.46 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 165394079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).