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

C25H18F4N6O5 — CID 70310233

IUPAC3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C25H18F4N6O5/c26-16-11-32-35-19(24(38)31-9-13-2-1-3-15(6-13)40-25(27,28)29)8-18(34-22(16)35)23(37)30-10-14-4-5-20-17(7-14)33-21(36)12-39-20/h1-8,11H,9-10,12H2,(H,30,37)(H,31,38)(H,33,36)
InChIKeyADRXIMDOCIDGBI-UHFFFAOYSA-N
MW558.45 g/mol
LogP2.96
Rot. Bonds7

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

3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70310233) has the molecular formula C25H18F4N6O5 and a molecular weight of 558.45 g/mol. Its IUPAC name is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID70310233
Molecular FormulaC25H18F4N6O5
Molecular Weight558.45 g/mol
Exact Mass558.13
IUPAC Name3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C25H18F4N6O5/c26-16-11-32-35-19(24(38)31-9-13-2-1-3-15(6-13)40-25(27,28)29)8-18(34-22(16)35)23(37)30-10-14-4-5-20-17(7-14)33-21(36)12-39-20/h1-8,11H,9-10,12H2,(H,30,37)(H,31,38)(H,33,36)
InChIKeyADRXIMDOCIDGBI-UHFFFAOYSA-N
XLogP2.96
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]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-(2-Fluoro-4-methoxyphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550453
7-fluoro-3-oxo-N-[6-(4-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4H-1,4-benzoxazine-6-carboxamide
CID 156108397
7-(3,4-dimethoxyphenyl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400694
US9670202, Example01.09 4-(2-{[4-(diethylcarbamoyl)-2-(2,2,2-trifluoroethoxy)phenyl]amino}[1,2,4]-triazolo[1,5-a]pyridin-6-yl)-N-(4-fluorobenzyl)piperazine-1-carboxamide trifluoroacetate
CID 86291018
US9670202, Example01.02 4-(2-{[4-(tert-butylcarbamoyl)-2-(2,2,2-trifluoroethoxy)phenyl]amino}-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(4-fluorobenzyl)piperazine-1-carboxamide
CID 86344173
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4,6-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 178302593
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 178307870
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,5-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 178314448
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 178317779
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 178323406
N-(2-ethoxyphenyl)-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4865420

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70310233) is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is ADRXIMDOCIDGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O5/c26-16-11-32-35-19(24(38)31-9-13-2-1-3-15(6-13)40-25(27,28)29)8-18(34-22(16)35)23(37)30-10-14-4-5-20-17(7-14)33-21(36)12-39-20/h1-8,11H,9-10,12H2,(H,30,37)(H,31,38)(H,33,36).
What are the key properties of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 558.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 70310233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).