N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

C23H22F5N7O4S — CID 177236097

IUPACN-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NC(C)C3CC3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C23H22F5N7O4S/c1-3-40(37,38)21-16(18-29-7-6-14(35(18)33-21)19(36)32-12(2)13-4-5-13)17-31-10-15-20(30-8-9-34(15)17)39-11-22(24,25)23(26,27)28/h6-10,12-13H,3-5,11H2,1-2H3,(H,32,36)
InChIKeyIRKGLMTWLUMTQR-UHFFFAOYSA-N
MW587.53 g/mol
LogP3.34
Rot. Bonds9

About N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 177236097) has the molecular formula C23H22F5N7O4S and a molecular weight of 587.53 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID177236097
Molecular FormulaC23H22F5N7O4S
Molecular Weight587.53 g/mol
Exact Mass587.14
IUPAC NameN-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCCS(=O)(=O)c1nn2c(C(=O)NC(C)C3CC3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C23H22F5N7O4S/c1-3-40(37,38)21-16(18-29-7-6-14(35(18)33-21)19(36)32-12(2)13-4-5-13)17-31-10-15-20(30-8-9-34(15)17)39-11-22(24,25)23(26,27)28/h6-10,12-13H,3-5,11H2,1-2H3,(H,32,36)
InChIKeyIRKGLMTWLUMTQR-UHFFFAOYSA-N
XLogP3.34
TPSA132.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 177236097) is N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is CCS(=O)(=O)c1nn2c(C(=O)NC(C)C3CC3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12.
What is the InChIKey of N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is IRKGLMTWLUMTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N7O4S/c1-3-40(37,38)21-16(18-29-7-6-14(35(18)33-21)19(36)32-12(2)13-4-5-13)17-31-10-15-20(30-8-9-34(15)17)39-11-22(24,25)23(26,27)28/h6-10,12-13H,3-5,11H2,1-2H3,(H,32,36).
What are the key properties of N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?
N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 587.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 177236097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).