ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H27F2N5O4S — CID 19589700

IUPACethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3OC)nc12)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C26H27F2N5O4S/c1-5-7-12-32(26-30-15(3)21(38-26)25(35)37-6-2)24(34)17-14-29-33-19(22(27)28)13-18(31-23(17)33)16-10-8-9-11-20(16)36-4/h8-11,13-14,22H,5-7,12H2,1-4H3
InChIKeyCWZLRHRERJRHJM-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.73
Rot. Bonds10

About ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 19589700) has the molecular formula C26H27F2N5O4S and a molecular weight of 543.60 g/mol. Its IUPAC name is ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID19589700
Molecular FormulaC26H27F2N5O4S
Molecular Weight543.60 g/mol
Exact Mass543.18
IUPAC Nameethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3OC)nc12)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C26H27F2N5O4S/c1-5-7-12-32(26-30-15(3)21(38-26)25(35)37-6-2)24(34)17-14-29-33-19(22(27)28)13-18(31-23(17)33)16-10-8-9-11-20(16)36-4/h8-11,13-14,22H,5-7,12H2,1-4H3
InChIKeyCWZLRHRERJRHJM-UHFFFAOYSA-N
XLogP5.73
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 19589700) is ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3OC)nc12)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CWZLRHRERJRHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4S/c1-5-7-12-32(26-30-15(3)21(38-26)25(35)37-6-2)24(34)17-14-29-33-19(22(27)28)13-18(31-23(17)33)16-10-8-9-11-20(16)36-4/h8-11,13-14,22H,5-7,12H2,1-4H3.
What are the key properties of ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[butyl-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19589700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).