3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H20F2N6O5 — CID 59460893

IUPAC3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)c1
InChIInChI=1S/C25H20F2N6O5/c1-13(26)37-16-4-2-3-14(7-16)10-29-24(35)20-9-19(31-22-17(27)12-30-33(20)22)23(34)28-11-15-5-6-21-18(8-15)32-25(36)38-21/h2-9,12-13H,10-11H2,1H3,(H,28,34)(H,29,35)(H,32,36)
InChIKeyINNDFLAOSQRHCH-UHFFFAOYSA-N
MW522.47 g/mol
LogP2.86
Rot. Bonds8

About 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460893) has the molecular formula C25H20F2N6O5 and a molecular weight of 522.47 g/mol. Its IUPAC name is 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460893
Molecular FormulaC25H20F2N6O5
Molecular Weight522.47 g/mol
Exact Mass522.15
IUPAC Name3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)c1
InChIInChI=1S/C25H20F2N6O5/c1-13(26)37-16-4-2-3-14(7-16)10-29-24(35)20-9-19(31-22-17(27)12-30-33(20)22)23(34)28-11-15-5-6-21-18(8-15)32-25(36)38-21/h2-9,12-13H,10-11H2,1H3,(H,28,34)(H,29,35)(H,32,36)
InChIKeyINNDFLAOSQRHCH-UHFFFAOYSA-N
XLogP2.86
TPSA143.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

4-(azetidine-1-carbonyl)-N-[2-[3-(2-fluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378843
N-(2-furanylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 1100808
N-[3-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)-5-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 57749346
5-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-3H-1,3-benzoxazol-2-one
CID 73776209
US11034698, Example 65
CID 137367262
US10899772, Example 28
CID 142501074
US11034698, Example 82
CID 146483121
5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1110965
N-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111012
(2,5-dimethylpyrazol-3-yl)-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 138515955
Methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methoxybenzoate
CID 167400964
Methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 70798593

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460893) is 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)c1.
What is the InChIKey of 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is INNDFLAOSQRHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O5/c1-13(26)37-16-4-2-3-14(7-16)10-29-24(35)20-9-19(31-22-17(27)12-30-33(20)22)23(34)28-11-15-5-6-21-18(8-15)32-25(36)38-21/h2-9,12-13H,10-11H2,1H3,(H,28,34)(H,29,35)(H,32,36).
What are the key properties of 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 522.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[[3-(1-fluoroethoxy)phenyl]methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).