2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid

C23H22ClN5O3 — CID 175259739

IUPAC2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(Nc1cnc2c(Nc3cccc(-c4ccccc4)c3Cl)nn(C)c2c1)C(=O)O
InChIInChI=1S/C23H22ClN5O3/c1-13(30)20(23(31)32)26-15-11-18-21(25-12-15)22(28-29(18)2)27-17-10-6-9-16(19(17)24)14-7-4-3-5-8-14/h3-13,20,26,30H,1-2H3,(H,27,28)(H,31,32)
InChIKeyXRHQBYHWYWMOJZ-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.28
Rot. Bonds7

About 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid

2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid (PubChem CID 175259739) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
PubChem CID175259739
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(Nc1cnc2c(Nc3cccc(-c4ccccc4)c3Cl)nn(C)c2c1)C(=O)O
InChIInChI=1S/C23H22ClN5O3/c1-13(30)20(23(31)32)26-15-11-18-21(25-12-15)22(28-29(18)2)27-17-10-6-9-16(19(17)24)14-7-4-3-5-8-14/h3-13,20,26,30H,1-2H3,(H,27,28)(H,31,32)
InChIKeyXRHQBYHWYWMOJZ-UHFFFAOYSA-N
XLogP4.28
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid (CID 175259739) is 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid is CC(O)C(Nc1cnc2c(Nc3cccc(-c4ccccc4)c3Cl)nn(C)c2c1)C(=O)O.
What is the InChIKey of 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid?
The InChIKey is XRHQBYHWYWMOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-13(30)20(23(31)32)26-15-11-18-21(25-12-15)22(28-29(18)2)27-17-10-6-9-16(19(17)24)14-7-4-3-5-8-14/h3-13,20,26,30H,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid?
2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid has a molecular weight of 451.91 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175259739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).