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

C37H36FN5O4 — CID 66693644

IUPAC2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(-c3ccc4c(cnn4C)c3)c(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H36FN5O4/c1-20-25-13-10-16-46-33(25)27(38)18-26(20)32-29(34(36(44)45)47-37(3,4)5)21(2)40-35-30(23-14-15-28-24(17-23)19-39-42(28)6)31(41-43(32)35)22-11-8-7-9-12-22/h7-9,11-12,14-15,17-19,34H,10,13,16H2,1-6H3,(H,44,45)
InChIKeyFMLDQDIEJFDZGM-UHFFFAOYSA-N
MW633.72 g/mol
LogP7.64
Rot. Bonds6

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66693644) has the molecular formula C37H36FN5O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66693644
Molecular FormulaC37H36FN5O4
Molecular Weight633.72 g/mol
Exact Mass633.28
IUPAC Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(-c3ccc4c(cnn4C)c3)c(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H36FN5O4/c1-20-25-13-10-16-46-33(25)27(38)18-26(20)32-29(34(36(44)45)47-37(3,4)5)21(2)40-35-30(23-14-15-28-24(17-23)19-39-42(28)6)31(41-43(32)35)22-11-8-7-9-12-22/h7-9,11-12,14-15,17-19,34H,10,13,16H2,1-6H3,(H,44,45)
InChIKeyFMLDQDIEJFDZGM-UHFFFAOYSA-N
XLogP7.64
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66693644) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(-c3ccc4c(cnn4C)c3)c(-c3ccccc3)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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FMLDQDIEJFDZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN5O4/c1-20-25-13-10-16-46-33(25)27(38)18-26(20)32-29(34(36(44)45)47-37(3,4)5)21(2)40-35-30(23-14-15-28-24(17-23)19-39-42(28)6)31(41-43(32)35)22-11-8-7-9-12-22/h7-9,11-12,14-15,17-19,34H,10,13,16H2,1-6H3,(H,44,45).
What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 633.72 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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)-5-methyl-3-(1-methylindazol-5-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66693644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).