N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H19F2N5O2S — CID 4868040

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2n1
InChIInChI=1S/C24H19F2N5O2S/c1-33-19-8-4-2-7-14(19)17-10-18(21(25)26)31-22(29-17)16(12-28-31)23(32)30-24-15(11-27)13-6-3-5-9-20(13)34-24/h2,4,7-8,10,12,21H,3,5-6,9H2,1H3,(H,30,32)
InChIKeyKMSZPWMXAQMCLC-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.41
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4868040) has the molecular formula C24H19F2N5O2S and a molecular weight of 479.51 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4868040
Molecular FormulaC24H19F2N5O2S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2n1
InChIInChI=1S/C24H19F2N5O2S/c1-33-19-8-4-2-7-14(19)17-10-18(21(25)26)31-22(29-17)16(12-28-31)23(32)30-24-15(11-27)13-6-3-5-9-20(13)34-24/h2,4,7-8,10,12,21H,3,5-6,9H2,1H3,(H,30,32)
InChIKeyKMSZPWMXAQMCLC-UHFFFAOYSA-N
XLogP5.41
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459871
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020407
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15988747
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 3272728
N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4915731
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19396146
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19284458
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19584177
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4868040) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2n1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KMSZPWMXAQMCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2S/c1-33-19-8-4-2-7-14(19)17-10-18(21(25)26)31-22(29-17)16(12-28-31)23(32)30-24-15(11-27)13-6-3-5-9-20(13)34-24/h2,4,7-8,10,12,21H,3,5-6,9H2,1H3,(H,30,32).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4868040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).