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

C20H14F2N6O2S — CID 135200230

IUPACN-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C20H14F2N6O2S/c1-10-5-11-6-15(30-20(21)22)12(7-16(11)31-10)17-14(9-24-27-17)26-19(29)13-8-25-28-4-2-3-23-18(13)28/h2-9,20H,1H3,(H,24,27)(H,26,29)
InChIKeyFOIOAHKFRGNAMO-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.50
Rot. Bonds5

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

N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135200230) has the molecular formula C20H14F2N6O2S and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135200230
Molecular FormulaC20H14F2N6O2S
Molecular Weight440.44 g/mol
Exact Mass440.09
IUPAC NameN-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C20H14F2N6O2S/c1-10-5-11-6-15(30-20(21)22)12(7-16(11)31-10)17-14(9-24-27-17)26-19(29)13-8-25-28-4-2-3-23-18(13)28/h2-9,20H,1H3,(H,24,27)(H,26,29)
InChIKeyFOIOAHKFRGNAMO-UHFFFAOYSA-N
XLogP4.50
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135200230) is N-[5-[5-(difluoromethoxy)-2-methyl-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-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2s1.
What is the InChIKey of N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FOIOAHKFRGNAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O2S/c1-10-5-11-6-15(30-20(21)22)12(7-16(11)31-10)17-14(9-24-27-17)26-19(29)13-8-25-28-4-2-3-23-18(13)28/h2-9,20H,1H3,(H,24,27)(H,26,29).
What are the key properties of N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 440.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135200230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).