2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31F2N5O5 — CID 78055596

IUPAC2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CNC(=O)c2cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c4cc5c(cc4F)OCCN5)n3n2)ccc1F
InChIInChI=1S/C30H31F2N5O5/c1-15-10-17(6-7-19(15)31)14-34-28(38)22-13-24-35-16(2)25(27(29(39)40)42-30(3,4)5)26(37(24)36-22)18-11-21-23(12-20(18)32)41-9-8-33-21/h6-7,10-13,27,33H,8-9,14H2,1-5H3,(H,34,38)(H,39,40)
InChIKeyDNYAYTSCABULRQ-UHFFFAOYSA-N
MW579.60 g/mol
LogP4.97
Rot. Bonds7

About 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78055596) has the molecular formula C30H31F2N5O5 and a molecular weight of 579.60 g/mol. Its IUPAC name is 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78055596
Molecular FormulaC30H31F2N5O5
Molecular Weight579.60 g/mol
Exact Mass579.23
IUPAC Name2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CNC(=O)c2cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c4cc5c(cc4F)OCCN5)n3n2)ccc1F
InChIInChI=1S/C30H31F2N5O5/c1-15-10-17(6-7-19(15)31)14-34-28(38)22-13-24-35-16(2)25(27(29(39)40)42-30(3,4)5)26(37(24)36-22)18-11-21-23(12-20(18)32)41-9-8-33-21/h6-7,10-13,27,33H,8-9,14H2,1-5H3,(H,34,38)(H,39,40)
InChIKeyDNYAYTSCABULRQ-UHFFFAOYSA-N
XLogP4.97
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)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-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78055596) is 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)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-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(CNC(=O)c2cc3nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c4cc5c(cc4F)OCCN5)n3n2)ccc1F.
What is the InChIKey of 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DNYAYTSCABULRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O5/c1-15-10-17(6-7-19(15)31)14-34-28(38)22-13-24-35-16(2)25(27(29(39)40)42-30(3,4)5)26(37(24)36-22)18-11-21-23(12-20(18)32)41-9-8-33-21/h6-7,10-13,27,33H,8-9,14H2,1-5H3,(H,34,38)(H,39,40).
What are the key properties of 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 579.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78055596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).