3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C23H19F3N8O3 — CID 91446721

IUPAC3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H19F3N8O3/c1-11(13-2-3-15-14(7-13)32-17(35)9-37-15)31-21-19-18(33-34-21)20(30-10-29-19)22(36)28-8-12-4-5-27-16(6-12)23(24,25)26/h2-7,10-11H,8-9H2,1H3,(H,28,36)(H,32,35)(H2,31,33,34)
InChIKeyMMHZRTAARZYGQI-UHFFFAOYSA-N
MW512.45 g/mol
LogP3.20
Rot. Bonds6

About 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 91446721) has the molecular formula C23H19F3N8O3 and a molecular weight of 512.45 g/mol. Its IUPAC name is 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID91446721
Molecular FormulaC23H19F3N8O3
Molecular Weight512.45 g/mol
Exact Mass512.15
IUPAC Name3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H19F3N8O3/c1-11(13-2-3-15-14(7-13)32-17(35)9-37-15)31-21-19-18(33-34-21)20(30-10-29-19)22(36)28-8-12-4-5-27-16(6-12)23(24,25)26/h2-7,10-11H,8-9H2,1H3,(H,28,36)(H,32,35)(H2,31,33,34)
InChIKeyMMHZRTAARZYGQI-UHFFFAOYSA-N
XLogP3.20
TPSA146.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 91971332
2-[(1S)-1-[[6-amino-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012419
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
CID 122487517
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
CID 122487524
3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 12001966
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24872119
3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872120
3-fluoro-7-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055581
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055582
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055852
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25056380
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(trifluoromethylsulfonylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 25142412

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 91446721) is 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)F)c3)ncnc12)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is MMHZRTAARZYGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8O3/c1-11(13-2-3-15-14(7-13)32-17(35)9-37-15)31-21-19-18(33-34-21)20(30-10-29-19)22(36)28-8-12-4-5-27-16(6-12)23(24,25)26/h2-7,10-11H,8-9H2,1H3,(H,28,36)(H,32,35)(H2,31,33,34).
What are the key properties of 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 512.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91446721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).