N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

C20H19F5N6O5S — CID 177236047

IUPACN-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NOCC3CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C20H19F5N6O5S/c1-2-37(33,34)18-15(12-7-28-14(8-27-12)35-10-19(21,22)20(23,24)25)16-26-6-5-13(31(16)29-18)17(32)30-36-9-11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,30,32)
InChIKeyFHHBNMLIQGOUMD-UHFFFAOYSA-N
MW550.47 g/mol
LogP2.63
Rot. Bonds10

About N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236047) has the molecular formula C20H19F5N6O5S and a molecular weight of 550.47 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID177236047
Molecular FormulaC20H19F5N6O5S
Molecular Weight550.47 g/mol
Exact Mass550.11
IUPAC NameN-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NOCC3CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C20H19F5N6O5S/c1-2-37(33,34)18-15(12-7-28-14(8-27-12)35-10-19(21,22)20(23,24)25)16-26-6-5-13(31(16)29-18)17(32)30-36-9-11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,30,32)
InChIKeyFHHBNMLIQGOUMD-UHFFFAOYSA-N
XLogP2.63
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236047) is N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCS(=O)(=O)c1nn2c(C(=O)NOCC3CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is FHHBNMLIQGOUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N6O5S/c1-2-37(33,34)18-15(12-7-28-14(8-27-12)35-10-19(21,22)20(23,24)25)16-26-6-5-13(31(16)29-18)17(32)30-36-9-11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,30,32).
What are the key properties of N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).