4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide

C47H34F3N5O6 — CID 155779200

IUPAC4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc2c(Oc3cc(C(=O)NCc4cccc(F)c4)ccc3F)cc(-c3cc4c(Oc5cc(C(=O)NCc6ccncc6)ccc5F)ccnc4cc3OC)nc2c1
InChIInChI=1S/C47H34F3N5O6/c1-58-32-8-9-33-39(21-32)55-40(24-43(33)61-45-20-30(7-11-37(45)50)47(57)54-26-28-4-3-5-31(48)18-28)35-22-34-38(23-42(35)59-2)52-17-14-41(34)60-44-19-29(6-10-36(44)49)46(56)53-25-27-12-15-51-16-13-27/h3-24H,25-26H2,1-2H3,(H,53,56)(H,54,57)
InChIKeyXTUBRLYRTMPNKD-UHFFFAOYSA-N
MW821.81 g/mol
LogP9.72
Rot. Bonds13

About 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide

4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 155779200) has the molecular formula C47H34F3N5O6 and a molecular weight of 821.81 g/mol. Its IUPAC name is 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
PubChem CID155779200
Molecular FormulaC47H34F3N5O6
Molecular Weight821.81 g/mol
Exact Mass821.25
IUPAC Name4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc2c(Oc3cc(C(=O)NCc4cccc(F)c4)ccc3F)cc(-c3cc4c(Oc5cc(C(=O)NCc6ccncc6)ccc5F)ccnc4cc3OC)nc2c1
InChIInChI=1S/C47H34F3N5O6/c1-58-32-8-9-33-39(21-32)55-40(24-43(33)61-45-20-30(7-11-37(45)50)47(57)54-26-28-4-3-5-31(48)18-28)35-22-34-38(23-42(35)59-2)52-17-14-41(34)60-44-19-29(6-10-36(44)49)46(56)53-25-27-12-15-51-16-13-27/h3-24H,25-26H2,1-2H3,(H,53,56)(H,54,57)
InChIKeyXTUBRLYRTMPNKD-UHFFFAOYSA-N
XLogP9.72
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.81
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide (CID 155779200) is 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide is COc1ccc2c(Oc3cc(C(=O)NCc4cccc(F)c4)ccc3F)cc(-c3cc4c(Oc5cc(C(=O)NCc6ccncc6)ccc5F)ccnc4cc3OC)nc2c1.
What is the InChIKey of 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is XTUBRLYRTMPNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34F3N5O6/c1-58-32-8-9-33-39(21-32)55-40(24-43(33)61-45-20-30(7-11-37(45)50)47(57)54-26-28-4-3-5-31(48)18-28)35-22-34-38(23-42(35)59-2)52-17-14-41(34)60-44-19-29(6-10-36(44)49)46(56)53-25-27-12-15-51-16-13-27/h3-24H,25-26H2,1-2H3,(H,53,56)(H,54,57).
What are the key properties of 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 821.81 g/mol, XLogP of 9.72, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]-7-methoxyquinolin-2-yl]-7-methoxyquinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 155779200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).