N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H20F2N8O3S — CID 135200173

IUPACN-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1cc2sc(C(=O)N3CCNCC3)cc2cc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C24H20F2N8O3S/c25-24(26)37-17-8-13-9-19(23(36)33-6-3-27-4-7-33)38-18(13)10-14(17)20-16(12-29-32-20)31-22(35)15-11-30-34-5-1-2-28-21(15)34/h1-2,5,8-12,24,27H,3-4,6-7H2,(H,29,32)(H,31,35)
InChIKeyOUSGEZZELOKKKE-UHFFFAOYSA-N
MW538.54 g/mol
LogP3.23
Rot. Bonds6

About N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135200173) has the molecular formula C24H20F2N8O3S and a molecular weight of 538.54 g/mol. Its IUPAC name is N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135200173
Molecular FormulaC24H20F2N8O3S
Molecular Weight538.54 g/mol
Exact Mass538.13
IUPAC NameN-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1cc2sc(C(=O)N3CCNCC3)cc2cc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C24H20F2N8O3S/c25-24(26)37-17-8-13-9-19(23(36)33-6-3-27-4-7-33)38-18(13)10-14(17)20-16(12-29-32-20)31-22(35)15-11-30-34-5-1-2-28-21(15)34/h1-2,5,8-12,24,27H,3-4,6-7H2,(H,29,32)(H,31,35)
InChIKeyOUSGEZZELOKKKE-UHFFFAOYSA-N
XLogP3.23
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135200173) is N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn[nH]c1-c1cc2sc(C(=O)N3CCNCC3)cc2cc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OUSGEZZELOKKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N8O3S/c25-24(26)37-17-8-13-9-19(23(36)33-6-3-27-4-7-33)38-18(13)10-14(17)20-16(12-29-32-20)31-22(35)15-11-30-34-5-1-2-28-21(15)34/h1-2,5,8-12,24,27H,3-4,6-7H2,(H,29,32)(H,31,35).
What are the key properties of N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 538.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(difluoromethoxy)-2-(piperazine-1-carbonyl)-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135200173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).