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

C32H30ClFN4O4S — CID 123320853

IUPAC2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3ncc(Cc4ccc(F)cc4)s3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H30ClFN4O4S/c1-17-16-38-23(14-22(37-38)30-36-15-20(43-30)13-18-5-7-19(34)8-6-18)26(25(17)29(31(39)40)42-32(2,3)4)21-9-10-24-28(27(21)33)35-11-12-41-24/h5-10,14-16,29,35H,11-13H2,1-4H3,(H,39,40)
InChIKeyWCCOFXGPMUKLIR-UHFFFAOYSA-N
MW621.13 g/mol
LogP7.56
Rot. Bonds7

About 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123320853) has the molecular formula C32H30ClFN4O4S and a molecular weight of 621.13 g/mol. Its IUPAC name is 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123320853
Molecular FormulaC32H30ClFN4O4S
Molecular Weight621.13 g/mol
Exact Mass620.17
IUPAC Name2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3ncc(Cc4ccc(F)cc4)s3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H30ClFN4O4S/c1-17-16-38-23(14-22(37-38)30-36-15-20(43-30)13-18-5-7-19(34)8-6-18)26(25(17)29(31(39)40)42-32(2,3)4)21-9-10-24-28(27(21)33)35-11-12-41-24/h5-10,14-16,29,35H,11-13H2,1-4H3,(H,39,40)
InChIKeyWCCOFXGPMUKLIR-UHFFFAOYSA-N
XLogP7.56
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123320853) is 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2nc(-c3ncc(Cc4ccc(F)cc4)s3)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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WCCOFXGPMUKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O4S/c1-17-16-38-23(14-22(37-38)30-36-15-20(43-30)13-18-5-7-19(34)8-6-18)26(25(17)29(31(39)40)42-32(2,3)4)21-9-10-24-28(27(21)33)35-11-12-41-24/h5-10,14-16,29,35H,11-13H2,1-4H3,(H,39,40).
What are the key properties of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 621.13 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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)-2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123320853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).