2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H31ClN4O4 — CID 123596968

IUPAC2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3cccc(-c4cccnc4)c3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H31ClN4O4/c1-19-18-38-25(16-24(37-38)21-8-5-7-20(15-21)22-9-6-12-35-17-22)28(27(19)31(32(39)40)42-33(2,3)4)23-10-11-26-30(29(23)34)36-13-14-41-26/h5-12,15-18,31,36H,13-14H2,1-4H3,(H,39,40)
InChIKeyBKIBDBSJHHXSKA-UHFFFAOYSA-N
MW583.09 g/mol
LogP7.44
Rot. Bonds6

About 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123596968) has the molecular formula C33H31ClN4O4 and a molecular weight of 583.09 g/mol. Its IUPAC name is 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123596968
Molecular FormulaC33H31ClN4O4
Molecular Weight583.09 g/mol
Exact Mass582.20
IUPAC Name2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3cccc(-c4cccnc4)c3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H31ClN4O4/c1-19-18-38-25(16-24(37-38)21-8-5-7-20(15-21)22-9-6-12-35-17-22)28(27(19)31(32(39)40)42-33(2,3)4)23-10-11-26-30(29(23)34)36-13-14-41-26/h5-12,15-18,31,36H,13-14H2,1-4H3,(H,39,40)
InChIKeyBKIBDBSJHHXSKA-UHFFFAOYSA-N
XLogP7.44
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-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-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123596968) is 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2nc(-c3cccc(-c4cccnc4)c3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BKIBDBSJHHXSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O4/c1-19-18-38-25(16-24(37-38)21-8-5-7-20(15-21)22-9-6-12-35-17-22)28(27(19)31(32(39)40)42-33(2,3)4)23-10-11-26-30(29(23)34)36-13-14-41-26/h5-12,15-18,31,36H,13-14H2,1-4H3,(H,39,40).
What are the key properties of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 583.09 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methyl-2-(3-pyridin-3-ylphenyl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123596968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).