N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

C27H24FN7O2S — CID 58540036

IUPACN-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C27H24FN7O2S/c1-15-7-8-18(24(28)25(15)30-27(37)22-11-16-5-3-4-6-21(16)38-22)19-13-20(26(36)32-31-19)29-23-12-17-14-34(2)9-10-35(17)33-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)
InChIKeyOHZNHWDXCHGYRT-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.74
Rot. Bonds5

About N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58540036) has the molecular formula C27H24FN7O2S and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID58540036
Molecular FormulaC27H24FN7O2S
Molecular Weight529.60 g/mol
Exact Mass529.17
IUPAC NameN-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C27H24FN7O2S/c1-15-7-8-18(24(28)25(15)30-27(37)22-11-16-5-3-4-6-21(16)38-22)19-13-20(26(36)32-31-19)29-23-12-17-14-34(2)9-10-35(17)33-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)
InChIKeyOHZNHWDXCHGYRT-UHFFFAOYSA-N
XLogP4.74
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 58540036) is N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OHZNHWDXCHGYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2S/c1-15-7-8-18(24(28)25(15)30-27(37)22-11-16-5-3-4-6-21(16)38-22)19-13-20(26(36)32-31-19)29-23-12-17-14-34(2)9-10-35(17)33-23/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33).
What are the key properties of N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?
N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58540036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).