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

C28H23ClFN5O3 — CID 126627490

IUPAC2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid
SMILESCc1cn2nc(-n3cc(Cc4ccc(F)cc4)cn3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1CC(=O)O
InChIInChI=1S/C28H23ClFN5O3/c1-16-14-34-22(12-24(33-34)35-15-18(13-32-35)10-17-2-4-19(30)5-3-17)26(21(16)11-25(36)37)20-6-7-23-28(27(20)29)31-8-9-38-23/h2-7,12-15,31H,8-11H2,1H3,(H,36,37)
InChIKeyCYRHWKMNLCSYDY-UHFFFAOYSA-N
MW531.98 g/mol
LogP5.31
Rot. Bonds6

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

2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid (PubChem CID 126627490) has the molecular formula C28H23ClFN5O3 and a molecular weight of 531.98 g/mol. Its IUPAC name is 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid
PubChem CID126627490
Molecular FormulaC28H23ClFN5O3
Molecular Weight531.98 g/mol
Exact Mass531.15
IUPAC Name2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid
SMILESCc1cn2nc(-n3cc(Cc4ccc(F)cc4)cn3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1CC(=O)O
InChIInChI=1S/C28H23ClFN5O3/c1-16-14-34-22(12-24(33-34)35-15-18(13-32-35)10-17-2-4-19(30)5-3-17)26(21(16)11-25(36)37)20-6-7-23-28(27(20)29)31-8-9-38-23/h2-7,12-15,31H,8-11H2,1H3,(H,36,37)
InChIKeyCYRHWKMNLCSYDY-UHFFFAOYSA-N
XLogP5.31
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid (CID 126627490) is 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid is Cc1cn2nc(-n3cc(Cc4ccc(F)cc4)cn3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1CC(=O)O.
What is the InChIKey of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The InChIKey is CYRHWKMNLCSYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O3/c1-16-14-34-22(12-24(33-34)35-15-18(13-32-35)10-17-2-4-19(30)5-3-17)26(21(16)11-25(36)37)20-6-7-23-28(27(20)29)31-8-9-38-23/h2-7,12-15,31H,8-11H2,1H3,(H,36,37).
What are the key properties of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid?
2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid has a molecular weight of 531.98 g/mol, XLogP of 5.31, 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)-2-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid is sourced from PubChem (CID 126627490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).