2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H33F2N7O5 — CID 78055642

IUPAC2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCc3ccc(F)cc3-n3cncn3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H33F2N7O5/c1-17-21-7-6-10-46-29(21)23(35)12-22(17)28-27(30(32(44)45)47-33(3,4)5)18(2)39-26-13-24(40-42(26)28)31(43)37-14-19-8-9-20(34)11-25(19)41-16-36-15-38-41/h8-9,11-13,15-16,30H,6-7,10,14H2,1-5H3,(H,37,43)(H,44,45)
InChIKeyLFFMCVYZCGFMMA-UHFFFAOYSA-N
MW645.67 g/mol
LogP5.07
Rot. Bonds8

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78055642) has the molecular formula C33H33F2N7O5 and a molecular weight of 645.67 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78055642
Molecular FormulaC33H33F2N7O5
Molecular Weight645.67 g/mol
Exact Mass645.25
IUPAC Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCc3ccc(F)cc3-n3cncn3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H33F2N7O5/c1-17-21-7-6-10-46-29(21)23(35)12-22(17)28-27(30(32(44)45)47-33(3,4)5)18(2)39-26-13-24(40-42(26)28)31(43)37-14-19-8-9-20(34)11-25(19)41-16-36-15-38-41/h8-9,11-13,15-16,30H,6-7,10,14H2,1-5H3,(H,37,43)(H,44,45)
InChIKeyLFFMCVYZCGFMMA-UHFFFAOYSA-N
XLogP5.07
TPSA145.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78055642) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NCc3ccc(F)cc3-n3cncn3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LFFMCVYZCGFMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O5/c1-17-21-7-6-10-46-29(21)23(35)12-22(17)28-27(30(32(44)45)47-33(3,4)5)18(2)39-26-13-24(40-42(26)28)31(43)37-14-19-8-9-20(34)11-25(19)41-16-36-15-38-41/h8-9,11-13,15-16,30H,6-7,10,14H2,1-5H3,(H,37,43)(H,44,45).
What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 645.67 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78055642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).