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]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H31ClFN5O4 — CID 123607360

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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-n3cc(Cc4ccc(F)cc4)cn3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H31ClFN5O4/c1-18-16-38-23(14-25(37-38)39-17-20(15-36-39)13-19-5-7-21(34)8-6-19)27(26(18)30(31(40)41)43-32(2,3)4)22-9-10-24-29(28(22)33)35-11-12-42-24/h5-10,14-17,30,35H,11-13H2,1-4H3,(H,40,41)
InChIKeyYDLOXOOSLPJIAD-UHFFFAOYSA-N
MW604.08 g/mol
LogP6.62
Rot. Bonds7

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]-2-[(2-methylpropan-2-yl)oxy]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]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123607360) has the molecular formula C32H31ClFN5O4 and a molecular weight of 604.08 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]-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-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123607360
Molecular FormulaC32H31ClFN5O4
Molecular Weight604.08 g/mol
Exact Mass603.20
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]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-n3cc(Cc4ccc(F)cc4)cn3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H31ClFN5O4/c1-18-16-38-23(14-25(37-38)39-17-20(15-36-39)13-19-5-7-21(34)8-6-19)27(26(18)30(31(40)41)43-32(2,3)4)22-9-10-24-29(28(22)33)35-11-12-42-24/h5-10,14-17,30,35H,11-13H2,1-4H3,(H,40,41)
InChIKeyYDLOXOOSLPJIAD-UHFFFAOYSA-N
XLogP6.62
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.08
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-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-[4-[(4-fluorophenyl)methyl]pyrazol-1-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-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123607360) 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]-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-[4-[(4-fluorophenyl)methyl]pyrazol-1-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-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2nc(-n3cc(Cc4ccc(F)cc4)cn3)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-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YDLOXOOSLPJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O4/c1-18-16-38-23(14-25(37-38)39-17-20(15-36-39)13-19-5-7-21(34)8-6-19)27(26(18)30(31(40)41)43-32(2,3)4)22-9-10-24-29(28(22)33)35-11-12-42-24/h5-10,14-17,30,35H,11-13H2,1-4H3,(H,40,41).
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]-2-[(2-methylpropan-2-yl)oxy]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]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 604.08 g/mol, XLogP of 6.62, 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-[4-[(4-fluorophenyl)methyl]pyrazol-1-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123607360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).