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

C38H38FN5O4 — CID 163970131

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

2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 163970131) has the molecular formula C38H38FN5O4 and a molecular weight of 647.75 g/mol. Its IUPAC name is 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
• PubChem CID: 163970131
• Molecular Formula: C38H38FN5O4
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.29
• IUPAC Name: 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
• SMILES: Cc1nc2c(C)c(-c3cccc(-c4ccc5c(cnn5C)c4)c3)nn2c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O
• InChI: InChI=1S/C38H38FN5O4/c1-20-27-12-9-15-47-35(27)32(39)36(48-38(4,5)6)31(20)34-28(18-30(45)46)22(3)41-37-21(2)33(42-44(34)37)25-11-8-10-23(16-25)24-13-14-29-26(17-24)19-40-43(29)7/h8,10-11,13-14,16-17,19H,9,12,15,18H2,1-7H3,(H,45,46)
• InChIKey: SPHJCSNSUFBAJU-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The IUPAC name of 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 163970131) is 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid.

What is the SMILES notation for 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The canonical SMILES for 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid is Cc1nc2c(C)c(-c3cccc(-c4ccc5c(cnn5C)c4)c3)nn2c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O.

What is the InChIKey of 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?

The InChIKey is SPHJCSNSUFBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O4/c1-20-27-12-9-15-47-35(27)32(39)36(48-38(4,5)6)31(20)34-28(18-30(45)46)22(3)41-37-21(2)33(42-44(34)37)25-11-8-10-23(16-25)24-13-14-29-26(17-24)19-40-43(29)7/h8,10-11,13-14,16-17,19H,9,12,15,18H2,1-7H3,(H,45,46).

What are the key properties of 2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid?

2-[7-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 647.75 g/mol, XLogP of 7.81, 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-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-3,5-dimethyl-2-[3-(1-methylindazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 163970131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).