3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C23H19FN6O4S — CID 59463042

IUPAC3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)s1
InChIInChI=1S/C23H19FN6O4S/c1-12-2-4-14(35-12)9-26-23(33)18-7-17(29-21-15(24)10-27-30(18)21)22(32)25-8-13-3-5-19-16(6-13)28-20(31)11-34-19/h2-7,10H,8-9,11H2,1H3,(H,25,32)(H,26,33)(H,28,31)
InChIKeyHNISZEUXHDKGBE-UHFFFAOYSA-N
MW494.51 g/mol
LogP2.43
Rot. Bonds6

About 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59463042) has the molecular formula C23H19FN6O4S and a molecular weight of 494.51 g/mol. Its IUPAC name is 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59463042
Molecular FormulaC23H19FN6O4S
Molecular Weight494.51 g/mol
Exact Mass494.12
IUPAC Name3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)s1
InChIInChI=1S/C23H19FN6O4S/c1-12-2-4-14(35-12)9-26-23(33)18-7-17(29-21-15(24)10-27-30(18)21)22(32)25-8-13-3-5-19-16(6-13)28-20(31)11-34-19/h2-7,10H,8-9,11H2,1H3,(H,25,32)(H,26,33)(H,28,31)
InChIKeyHNISZEUXHDKGBE-UHFFFAOYSA-N
XLogP2.43
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 52.43
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-[(3-oxo-4H-1,4-benzoxazin-6-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-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59463042) is 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-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-[(3-oxo-4H-1,4-benzoxazin-6-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-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)s1.
What is the InChIKey of 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is HNISZEUXHDKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O4S/c1-12-2-4-14(35-12)9-26-23(33)18-7-17(29-21-15(24)10-27-30(18)21)22(32)25-8-13-3-5-19-16(6-13)28-20(31)11-34-19/h2-7,10H,8-9,11H2,1H3,(H,25,32)(H,26,33)(H,28,31).
What are the key properties of 3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(5-methylthiophen-2-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 494.51 g/mol, XLogP of 2.43, 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-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59463042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).