N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

C22H23FN6O4 — CID 54709830

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C(=O)Cn1cccn1)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C22H23FN6O4/c1-27(17(30)13-28-10-3-9-25-28)16-4-2-11-29-20(16)26-18(19(31)22(29)33)21(32)24-12-14-5-7-15(23)8-6-14/h3,5-10,16,31H,2,4,11-13H2,1H3,(H,24,32)
InChIKeyKPJHOLUWNNZYHG-UHFFFAOYSA-N
MW454.46 g/mol
LogP1.21
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54709830) has the molecular formula C22H23FN6O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID54709830
Molecular FormulaC22H23FN6O4
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C(=O)Cn1cccn1)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C22H23FN6O4/c1-27(17(30)13-28-10-3-9-25-28)16-4-2-11-29-20(16)26-18(19(31)22(29)33)21(32)24-12-14-5-7-15(23)8-6-14/h3,5-10,16,31H,2,4,11-13H2,1H3,(H,24,32)
InChIKeyKPJHOLUWNNZYHG-UHFFFAOYSA-N
XLogP1.21
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-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-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide (CID 54709830) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-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-(2-pyrazol-1-ylacetyl)amino]-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-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is CN(C(=O)Cn1cccn1)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is KPJHOLUWNNZYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4/c1-27(17(30)13-28-10-3-9-25-28)16-4-2-11-29-20(16)26-18(19(31)22(29)33)21(32)24-12-14-5-7-15(23)8-6-14/h3,5-10,16,31H,2,4,11-13H2,1H3,(H,24,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 454.46 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54709830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).