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

C26H21F3N6O5 — CID 70845641

IUPAC7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)c1
InChIInChI=1S/C26H21F3N6O5/c1-26(28,29)40-16-4-2-3-14(7-16)10-31-25(38)20-9-19(34-23-17(27)12-32-35(20)23)24(37)30-11-15-5-6-21-18(8-15)33-22(36)13-39-21/h2-9,12H,10-11,13H2,1H3,(H,30,37)(H,31,38)(H,33,36)
InChIKeyJPDHGJPTSQMWQW-UHFFFAOYSA-N
MW554.49 g/mol
LogP3.05
Rot. Bonds8

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

7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70845641) has the molecular formula C26H21F3N6O5 and a molecular weight of 554.49 g/mol. Its IUPAC name is 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID70845641
Molecular FormulaC26H21F3N6O5
Molecular Weight554.49 g/mol
Exact Mass554.15
IUPAC Name7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)c1
InChIInChI=1S/C26H21F3N6O5/c1-26(28,29)40-16-4-2-3-14(7-16)10-31-25(38)20-9-19(34-23-17(27)12-32-35(20)23)24(37)30-11-15-5-6-21-18(8-15)33-22(36)13-39-21/h2-9,12H,10-11,13H2,1H3,(H,30,37)(H,31,38)(H,33,36)
InChIKeyJPDHGJPTSQMWQW-UHFFFAOYSA-N
XLogP3.05
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70845641) is 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)c1.
What is the InChIKey of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is JPDHGJPTSQMWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O5/c1-26(28,29)40-16-4-2-3-14(7-16)10-31-25(38)20-9-19(34-23-17(27)12-32-35(20)23)24(37)30-11-15-5-6-21-18(8-15)33-22(36)13-39-21/h2-9,12H,10-11,13H2,1H3,(H,30,37)(H,31,38)(H,33,36).
What are the key properties of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 554.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 70845641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).