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

C25H19F4N7O4 — CID 70309424

IUPAC3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(Cc1cccc(C(F)(F)F)n1)C(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C25H19F4N7O4/c1-35(11-14-3-2-4-20(32-14)25(27,28)29)24(39)18-8-17(34-22-15(26)10-31-36(18)22)23(38)30-9-13-5-6-19-16(7-13)33-21(37)12-40-19/h2-8,10H,9,11-12H2,1H3,(H,30,38)(H,33,37)
InChIKeyGUKCCXRSHMKLNT-UHFFFAOYSA-N
MW557.46 g/mol
LogP2.82
Rot. Bonds6

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

3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70309424) has the molecular formula C25H19F4N7O4 and a molecular weight of 557.46 g/mol. Its IUPAC name is 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID70309424
Molecular FormulaC25H19F4N7O4
Molecular Weight557.46 g/mol
Exact Mass557.14
IUPAC Name3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(Cc1cccc(C(F)(F)F)n1)C(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C25H19F4N7O4/c1-35(11-14-3-2-4-20(32-14)25(27,28)29)24(39)18-8-17(34-22-15(26)10-31-36(18)22)23(38)30-9-13-5-6-19-16(7-13)33-21(37)12-40-19/h2-8,10H,9,11-12H2,1H3,(H,30,38)(H,33,37)
InChIKeyGUKCCXRSHMKLNT-UHFFFAOYSA-N
XLogP2.82
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(1S)-4-methyl-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000718
7-(Difluoromethyl)-3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 2169042
N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10697270
Furan-2-yl-[4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 4327987
N-(3-(3-(5-((4-ethylpiperazin-1-yl)methyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880229
US9951086, Example 267
CID 118182681
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[4-(4-morpholinylcarbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1259789
3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10555166
7-(2-Fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550453
7-(2-Fluoro-4-methoxyphenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550549
[(7S)-17-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-15-methyl-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(11),12,14,16,18-pentaen-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 168279530

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70309424) is 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CN(Cc1cccc(C(F)(F)F)n1)C(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GUKCCXRSHMKLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O4/c1-35(11-14-3-2-4-20(32-14)25(27,28)29)24(39)18-8-17(34-22-15(26)10-31-36(18)22)23(38)30-9-13-5-6-19-16(7-13)33-21(37)12-40-19/h2-8,10H,9,11-12H2,1H3,(H,30,38)(H,33,37).
What are the key properties of 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 557.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-methyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 70309424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).