4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide

C31H28FN7O3 — CID 118623423

IUPAC4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)c6cccc(F)c6)C5)c34)cc2)c1
InChIInChI=1S/C31H28FN7O3/c1-19-11-13-33-26(16-19)36-30(40)20-7-9-24(10-8-20)42-25-12-14-34-28-27(25)29(38-37-28)35-23-6-3-15-39(18-23)31(41)21-4-2-5-22(32)17-21/h2,4-5,7-14,16-17,23H,3,6,15,18H2,1H3,(H,33,36,40)(H2,34,35,37,38)/t23-/m1/s1
InChIKeyJYHFQGMEMPIOCX-HSZRJFAPSA-N
MW565.61 g/mol
LogP5.56
Rot. Bonds7

About 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide

4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 118623423) has the molecular formula C31H28FN7O3 and a molecular weight of 565.61 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID118623423
Molecular FormulaC31H28FN7O3
Molecular Weight565.61 g/mol
Exact Mass565.22
IUPAC Name4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)c6cccc(F)c6)C5)c34)cc2)c1
InChIInChI=1S/C31H28FN7O3/c1-19-11-13-33-26(16-19)36-30(40)20-7-9-24(10-8-20)42-25-12-14-34-28-27(25)29(38-37-28)35-23-6-3-15-39(18-23)31(41)21-4-2-5-22(32)17-21/h2,4-5,7-14,16-17,23H,3,6,15,18H2,1H3,(H,33,36,40)(H2,34,35,37,38)/t23-/m1/s1
InChIKeyJYHFQGMEMPIOCX-HSZRJFAPSA-N
XLogP5.56
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide (CID 118623423) is 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)c6cccc(F)c6)C5)c34)cc2)c1.
What is the InChIKey of 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is JYHFQGMEMPIOCX-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H28FN7O3/c1-19-11-13-33-26(16-19)36-30(40)20-7-9-24(10-8-20)42-25-12-14-34-28-27(25)29(38-37-28)35-23-6-3-15-39(18-23)31(41)21-4-2-5-22(32)17-21/h2,4-5,7-14,16-17,23H,3,6,15,18H2,1H3,(H,33,36,40)(H2,34,35,37,38)/t23-/m1/s1.
What are the key properties of 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide?
4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 565.61 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118623423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).