N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide

C19H17F5N6O2S — CID 165393996

IUPACN-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide
SMILESCCSc1nn2c(NC(=O)C3CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C19H17F5N6O2S/c1-2-33-17-14(11-7-27-13(8-26-11)32-9-18(20,21)19(22,23)24)15-25-6-5-12(30(15)29-17)28-16(31)10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,28,31)
InChIKeyABBKYFCMPUUNJC-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.22
Rot. Bonds8

About N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide

N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide (PubChem CID 165393996) has the molecular formula C19H17F5N6O2S and a molecular weight of 488.44 g/mol. Its IUPAC name is N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide
PubChem CID165393996
Molecular FormulaC19H17F5N6O2S
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC NameN-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide
SMILESCCSc1nn2c(NC(=O)C3CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C19H17F5N6O2S/c1-2-33-17-14(11-7-27-13(8-26-11)32-9-18(20,21)19(22,23)24)15-25-6-5-12(30(15)29-17)28-16(31)10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,28,31)
InChIKeyABBKYFCMPUUNJC-UHFFFAOYSA-N
XLogP4.22
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide (CID 165393996) is N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide is CCSc1nn2c(NC(=O)C3CC3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide?
The InChIKey is ABBKYFCMPUUNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N6O2S/c1-2-33-17-14(11-7-27-13(8-26-11)32-9-18(20,21)19(22,23)24)15-25-6-5-12(30(15)29-17)28-16(31)10-3-4-10/h5-8,10H,2-4,9H2,1H3,(H,28,31).
What are the key properties of N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide?
N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide has a molecular weight of 488.44 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethylsulfanyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 165393996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).