4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

C26H27N5O4 — CID 118638606

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1
InChIInChI=1S/C26H27N5O4/c1-34-20-8-4-17(5-9-20)16-31-25-23(24(30-31)29-19-3-2-13-27-15-19)22(12-14-28-25)35-21-10-6-18(7-11-21)26(32)33/h4-12,14,19,27H,2-3,13,15-16H2,1H3,(H,29,30)(H,32,33)/t19-/m1/s1
InChIKeyLZEWCRXEVAWEGK-LJQANCHMSA-N
MW473.53 g/mol
LogP4.14
Rot. Bonds8

About 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 118638606) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
PubChem CID118638606
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1
InChIInChI=1S/C26H27N5O4/c1-34-20-8-4-17(5-9-20)16-31-25-23(24(30-31)29-19-3-2-13-27-15-19)22(12-14-28-25)35-21-10-6-18(7-11-21)26(32)33/h4-12,14,19,27H,2-3,13,15-16H2,1H3,(H,29,30)(H,32,33)/t19-/m1/s1
InChIKeyLZEWCRXEVAWEGK-LJQANCHMSA-N
XLogP4.14
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (CID 118638606) is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is COc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
The InChIKey is LZEWCRXEVAWEGK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-34-20-8-4-17(5-9-20)16-31-25-23(24(30-31)29-19-3-2-13-27-15-19)22(12-14-28-25)35-21-10-6-18(7-11-21)26(32)33/h4-12,14,19,27H,2-3,13,15-16H2,1H3,(H,29,30)(H,32,33)/t19-/m1/s1.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 118638606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).