4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid

C38H29F2N5O6 — CID 68516323

IUPAC4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid
SMILESCOc1ccc(Cn2nc(-c3ccc(C(=O)O)cc3)c3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)ccnc32)cc1
InChIInChI=1S/C38H29F2N5O6/c1-50-28-13-2-22(3-14-28)21-45-34-32(33(44-45)23-4-6-24(7-5-23)35(46)47)31(16-19-41-34)51-30-15-12-27(20-29(30)40)43-37(49)38(17-18-38)36(48)42-26-10-8-25(39)9-11-26/h2-16,19-20H,17-18,21H2,1H3,(H,42,48)(H,43,49)(H,46,47)
InChIKeyIWVRGNMMTMHAFR-UHFFFAOYSA-N
MW689.68 g/mol
LogP7.28
Rot. Bonds11

About 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid

4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid (PubChem CID 68516323) has the molecular formula C38H29F2N5O6 and a molecular weight of 689.68 g/mol. Its IUPAC name is 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid
PubChem CID68516323
Molecular FormulaC38H29F2N5O6
Molecular Weight689.68 g/mol
Exact Mass689.21
IUPAC Name4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid
SMILESCOc1ccc(Cn2nc(-c3ccc(C(=O)O)cc3)c3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)ccnc32)cc1
InChIInChI=1S/C38H29F2N5O6/c1-50-28-13-2-22(3-14-28)21-45-34-32(33(44-45)23-4-6-24(7-5-23)35(46)47)31(16-19-41-34)51-30-15-12-27(20-29(30)40)43-37(49)38(17-18-38)36(48)42-26-10-8-25(39)9-11-26/h2-16,19-20H,17-18,21H2,1H3,(H,42,48)(H,43,49)(H,46,47)
InChIKeyIWVRGNMMTMHAFR-UHFFFAOYSA-N
XLogP7.28
TPSA144.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.68
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid (CID 68516323) is 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid is COc1ccc(Cn2nc(-c3ccc(C(=O)O)cc3)c3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)ccnc32)cc1.
What is the InChIKey of 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid?
The InChIKey is IWVRGNMMTMHAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F2N5O6/c1-50-28-13-2-22(3-14-28)21-45-34-32(33(44-45)23-4-6-24(7-5-23)35(46)47)31(16-19-41-34)51-30-15-12-27(20-29(30)40)43-37(49)38(17-18-38)36(48)42-26-10-8-25(39)9-11-26/h2-16,19-20H,17-18,21H2,1H3,(H,42,48)(H,43,49)(H,46,47).
What are the key properties of 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid?
4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid has a molecular weight of 689.68 g/mol, XLogP of 7.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 68516323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).