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

C32H30ClFN4O5 — CID 86299873

IUPAC(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H30ClFN4O5/c1-17-16-38-23(14-22(37-38)30-36-15-20(42-30)13-18-5-7-19(34)8-6-18)26(25(17)29(31(39)40)43-32(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)/t29-/m0/s1
InChIKeyWWVITSNUKPEINU-LJAQVGFWSA-N
MW605.07 g/mol
LogP7.09
Rot. Bonds7

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

(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86299873) has the molecular formula C32H30ClFN4O5 and a molecular weight of 605.07 g/mol. Its IUPAC name is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86299873
Molecular FormulaC32H30ClFN4O5
Molecular Weight605.07 g/mol
Exact Mass604.19
IUPAC Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H30ClFN4O5/c1-17-16-38-23(14-22(37-38)30-36-15-20(42-30)13-18-5-7-19(34)8-6-18)26(25(17)29(31(39)40)43-32(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)/t29-/m0/s1
InChIKeyWWVITSNUKPEINU-LJAQVGFWSA-N
XLogP7.09
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-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 (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86299873) is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WWVITSNUKPEINU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H30ClFN4O5/c1-17-16-38-23(14-22(37-38)30-36-15-20(42-30)13-18-5-7-19(34)8-6-18)26(25(17)29(31(39)40)43-32(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)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 605.07 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86299873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).