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

C28H36FN5O5 — CID 71258192

IUPAC(2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCCC(C)(C)C)nn2c(-c2cc3c(cc2F)OCCN3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H36FN5O5/c1-15-22(24(26(36)37)39-28(5,6)7)23(16-12-18-20(13-17(16)29)38-11-10-30-18)34-21(32-15)14-19(33-34)25(35)31-9-8-27(2,3)4/h12-14,24,30H,8-11H2,1-7H3,(H,31,35)(H,36,37)/t24-/m0/s1
InChIKeyDOUSSEQWYFRHEY-DEOSSOPVSA-N
MW541.62 g/mol
LogP4.75
Rot. Bonds7

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

(2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71258192) has the molecular formula C28H36FN5O5 and a molecular weight of 541.62 g/mol. Its IUPAC name is (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71258192
Molecular FormulaC28H36FN5O5
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Name(2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCCC(C)(C)C)nn2c(-c2cc3c(cc2F)OCCN3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H36FN5O5/c1-15-22(24(26(36)37)39-28(5,6)7)23(16-12-18-20(13-17(16)29)38-11-10-30-18)34-21(32-15)14-19(33-34)25(35)31-9-8-27(2,3)4/h12-14,24,30H,8-11H2,1-7H3,(H,31,35)(H,36,37)/t24-/m0/s1
InChIKeyDOUSSEQWYFRHEY-DEOSSOPVSA-N
XLogP4.75
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-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 (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71258192) is (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NCCC(C)(C)C)nn2c(-c2cc3c(cc2F)OCCN3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DOUSSEQWYFRHEY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36FN5O5/c1-15-22(24(26(36)37)39-28(5,6)7)23(16-12-18-20(13-17(16)29)38-11-10-30-18)34-21(32-15)14-19(33-34)25(35)31-9-8-27(2,3)4/h12-14,24,30H,8-11H2,1-7H3,(H,31,35)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 541.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71258192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).