3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H17FN6O4S — CID 59463066

IUPAC3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)s1
InChIInChI=1S/C22H17FN6O4S/c1-11-2-4-13(34-11)9-25-21(31)17-7-16(27-19-14(23)10-26-29(17)19)20(30)24-8-12-3-5-18-15(6-12)28-22(32)33-18/h2-7,10H,8-9H2,1H3,(H,24,30)(H,25,31)(H,28,32)
InChIKeyBNCSPZYOBKHOJY-UHFFFAOYSA-N
MW480.48 g/mol
LogP2.53
Rot. Bonds6

About 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59463066) has the molecular formula C22H17FN6O4S and a molecular weight of 480.48 g/mol. Its IUPAC name is 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59463066
Molecular FormulaC22H17FN6O4S
Molecular Weight480.48 g/mol
Exact Mass480.10
IUPAC Name3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)s1
InChIInChI=1S/C22H17FN6O4S/c1-11-2-4-13(34-11)9-25-21(31)17-7-16(27-19-14(23)10-26-29(17)19)20(30)24-8-12-3-5-18-15(6-12)28-22(32)33-18/h2-7,10H,8-9H2,1H3,(H,24,30)(H,25,31)(H,28,32)
InChIKeyBNCSPZYOBKHOJY-UHFFFAOYSA-N
XLogP2.53
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59463066) is 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)s1.
What is the InChIKey of 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is BNCSPZYOBKHOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O4S/c1-11-2-4-13(34-11)9-25-21(31)17-7-16(27-19-14(23)10-26-29(17)19)20(30)24-8-12-3-5-18-15(6-12)28-22(32)33-18/h2-7,10H,8-9H2,1H3,(H,24,30)(H,25,31)(H,28,32).
What are the key properties of 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 480.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59463066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).