3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide

C26H20Cl2FN5O3 — CID 170633472

IUPAC3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1nn2c(C(=O)NCC(F)c3ccc(Cl)cc3Cl)c(Oc3cccc(C4CC4)c3)cnc2c1C#N
InChIInChI=1S/C26H20Cl2FN5O3/c1-36-26-19(11-30)24-31-13-22(37-17-4-2-3-15(9-17)14-5-6-14)23(34(24)33-26)25(35)32-12-21(29)18-8-7-16(27)10-20(18)28/h2-4,7-10,13-14,21H,5-6,12H2,1H3,(H,32,35)
InChIKeyQEKPPYQWDSZYIB-UHFFFAOYSA-N
MW540.38 g/mol
LogP6.03
Rot. Bonds8

About 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide

3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 170633472) has the molecular formula C26H20Cl2FN5O3 and a molecular weight of 540.38 g/mol. Its IUPAC name is 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID170633472
Molecular FormulaC26H20Cl2FN5O3
Molecular Weight540.38 g/mol
Exact Mass539.09
IUPAC Name3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1nn2c(C(=O)NCC(F)c3ccc(Cl)cc3Cl)c(Oc3cccc(C4CC4)c3)cnc2c1C#N
InChIInChI=1S/C26H20Cl2FN5O3/c1-36-26-19(11-30)24-31-13-22(37-17-4-2-3-15(9-17)14-5-6-14)23(34(24)33-26)25(35)32-12-21(29)18-8-7-16(27)10-20(18)28/h2-4,7-10,13-14,21H,5-6,12H2,1H3,(H,32,35)
InChIKeyQEKPPYQWDSZYIB-UHFFFAOYSA-N
XLogP6.03
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 170633472) is 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide is COc1nn2c(C(=O)NCC(F)c3ccc(Cl)cc3Cl)c(Oc3cccc(C4CC4)c3)cnc2c1C#N.
What is the InChIKey of 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is QEKPPYQWDSZYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FN5O3/c1-36-26-19(11-30)24-31-13-22(37-17-4-2-3-15(9-17)14-5-6-14)23(34(24)33-26)25(35)32-12-21(29)18-8-7-16(27)10-20(18)28/h2-4,7-10,13-14,21H,5-6,12H2,1H3,(H,32,35).
What are the key properties of 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide?
3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 540.38 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-2-methoxypyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 170633472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).