2-[7-(5-chloro-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

C30H31ClFN5O5 — CID 78055604

IUPAC2-[7-(5-chloro-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(-c4ccc5c(c4Cl)NCCO5)n3n2)ccc1F
InChIInChI=1S/C30H31ClFN5O5/c1-15-12-17(6-8-19(15)32)14-34-28(38)20-13-22-35-16(2)23(27(29(39)40)42-30(3,4)5)26(37(22)36-20)18-7-9-21-25(24(18)31)33-10-11-41-21/h6-9,12-13,27,33H,10-11,14H2,1-5H3,(H,34,38)(H,39,40)
InChIKeyROWGVZZKGRADNS-UHFFFAOYSA-N
MW596.06 g/mol
LogP5.48
Rot. Bonds7

About 2-[7-(5-chloro-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-(5-chloro-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 78055604) has the molecular formula C30H31ClFN5O5 and a molecular weight of 596.06 g/mol. Its IUPAC name is 2-[7-(5-chloro-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-(5-chloro-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 CID78055604
Molecular FormulaC30H31ClFN5O5
Molecular Weight596.06 g/mol
Exact Mass595.20
IUPAC Name2-[7-(5-chloro-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(-c4ccc5c(c4Cl)NCCO5)n3n2)ccc1F
InChIInChI=1S/C30H31ClFN5O5/c1-15-12-17(6-8-19(15)32)14-34-28(38)20-13-22-35-16(2)23(27(29(39)40)42-30(3,4)5)26(37(22)36-20)18-7-9-21-25(24(18)31)33-10-11-41-21/h6-9,12-13,27,33H,10-11,14H2,1-5H3,(H,34,38)(H,39,40)
InChIKeyROWGVZZKGRADNS-UHFFFAOYSA-N
XLogP5.48
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.06
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[7-(5-chloro-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-(5-chloro-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-(5-chloro-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 78055604) is 2-[7-(5-chloro-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-(5-chloro-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-(5-chloro-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(-c4ccc5c(c4Cl)NCCO5)n3n2)ccc1F.
What is the InChIKey of 2-[7-(5-chloro-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 ROWGVZZKGRADNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O5/c1-15-12-17(6-8-19(15)32)14-34-28(38)20-13-22-35-16(2)23(27(29(39)40)42-30(3,4)5)26(37(22)36-20)18-7-9-21-25(24(18)31)33-10-11-41-21/h6-9,12-13,27,33H,10-11,14H2,1-5H3,(H,34,38)(H,39,40).
What are the key properties of 2-[7-(5-chloro-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-(5-chloro-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 596.06 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-chloro-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 78055604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).