5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H16ClF2N9O4S — CID 42641193

IUPAC5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NC2CS(=O)(=O)c3cc(-c4nn[nH]n4)ccc32)n2ncc(F)c2n1
InChIInChI=1S/C24H16ClF2N9O4S/c25-14-5-11(1-4-15(14)26)8-28-23(37)17-7-19(36-22(30-17)16(27)9-29-36)24(38)31-18-10-41(39,40)20-6-12(2-3-13(18)20)21-32-34-35-33-21/h1-7,9,18H,8,10H2,(H,28,37)(H,31,38)(H,32,33,34,35)
InChIKeyALMNIPYEPADPOE-UHFFFAOYSA-N
MW599.97 g/mol
LogP2.03
Rot. Bonds6

About 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 42641193) has the molecular formula C24H16ClF2N9O4S and a molecular weight of 599.97 g/mol. Its IUPAC name is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID42641193
Molecular FormulaC24H16ClF2N9O4S
Molecular Weight599.97 g/mol
Exact Mass599.07
IUPAC Name5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NC2CS(=O)(=O)c3cc(-c4nn[nH]n4)ccc32)n2ncc(F)c2n1
InChIInChI=1S/C24H16ClF2N9O4S/c25-14-5-11(1-4-15(14)26)8-28-23(37)17-7-19(36-22(30-17)16(27)9-29-36)24(38)31-18-10-41(39,40)20-6-12(2-3-13(18)20)21-32-34-35-33-21/h1-7,9,18H,8,10H2,(H,28,37)(H,31,38)(H,32,33,34,35)
InChIKeyALMNIPYEPADPOE-UHFFFAOYSA-N
XLogP2.03
TPSA176.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.97
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 42641193) is 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NC2CS(=O)(=O)c3cc(-c4nn[nH]n4)ccc32)n2ncc(F)c2n1.
What is the InChIKey of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is ALMNIPYEPADPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2N9O4S/c25-14-5-11(1-4-15(14)26)8-28-23(37)17-7-19(36-22(30-17)16(27)9-29-36)24(38)31-18-10-41(39,40)20-6-12(2-3-13(18)20)21-32-34-35-33-21/h1-7,9,18H,8,10H2,(H,28,37)(H,31,38)(H,32,33,34,35).
What are the key properties of 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 599.97 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[1,1-dioxo-6-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzothiophen-3-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 42641193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).