N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

C23H27FN6O5S — CID 54682243

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C23H27FN6O5S/c1-13-20(14(2)28(3)27-13)36(34,35)29(4)17-6-5-11-30-21(17)26-18(19(31)23(30)33)22(32)25-12-15-7-9-16(24)10-8-15/h7-10,17,31H,5-6,11-12H2,1-4H3,(H,25,32)
InChIKeyUMFNMQJGSPMGBC-UHFFFAOYSA-N
MW518.57 g/mol
LogP1.52
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54682243) has the molecular formula C23H27FN6O5S and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID54682243
Molecular FormulaC23H27FN6O5S
Molecular Weight518.57 g/mol
Exact Mass518.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C23H27FN6O5S/c1-13-20(14(2)28(3)27-13)36(34,35)29(4)17-6-5-11-30-21(17)26-18(19(31)23(30)33)22(32)25-12-15-7-9-16(24)10-8-15/h7-10,17,31H,5-6,11-12H2,1-4H3,(H,25,32)
InChIKeyUMFNMQJGSPMGBC-UHFFFAOYSA-N
XLogP1.52
TPSA139.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (CID 54682243) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is UMFNMQJGSPMGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O5S/c1-13-20(14(2)28(3)27-13)36(34,35)29(4)17-6-5-11-30-21(17)26-18(19(31)23(30)33)22(32)25-12-15-7-9-16(24)10-8-15/h7-10,17,31H,5-6,11-12H2,1-4H3,(H,25,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54682243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).