N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide

C41H34ClF2N5O4 — CID 123565085

About N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide

N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide (PubChem CID 123565085) has the molecular formula C41H34ClF2N5O4 and a molecular weight of 734.20 g/mol. Its IUPAC name is N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide
• PubChem CID: 123565085
• Molecular Formula: C41H34ClF2N5O4
• Molecular Weight: 734.20 g/mol
• Exact Mass: 733.23
• IUPAC Name: N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide
• SMILES: COc1cc(-c2ccc(Cl)c(C(=O)Nc3ccc(Oc4cc(C(C)C)ccc4C)cn3)c2)ccc1Nc1ccc(NC(=O)c2c(F)cccc2F)cn1
• InChI: InChI=1S/C41H34ClF2N5O4/c1-23(2)25-9-8-24(3)35(19-25)53-29-13-17-38(46-22-29)49-40(50)30-18-26(10-14-31(30)42)27-11-15-34(36(20-27)52-4)48-37-16-12-28(21-45-37)47-41(51)39-32(43)6-5-7-33(39)44/h5-23H,1-4H3,(H,45,48)(H,47,51)(H,46,49,50)
• InChIKey: VKUVWOPZUQMOMV-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.20
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide?

The IUPAC name of N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide (CID 123565085) is N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide is COc1cc(-c2ccc(Cl)c(C(=O)Nc3ccc(Oc4cc(C(C)C)ccc4C)cn3)c2)ccc1Nc1ccc(NC(=O)c2c(F)cccc2F)cn1.

What is the InChIKey of N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide?

The InChIKey is VKUVWOPZUQMOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClF2N5O4/c1-23(2)25-9-8-24(3)35(19-25)53-29-13-17-38(46-22-29)49-40(50)30-18-26(10-14-31(30)42)27-11-15-34(36(20-27)52-4)48-37-16-12-28(21-45-37)47-41(51)39-32(43)6-5-7-33(39)44/h5-23H,1-4H3,(H,45,48)(H,47,51)(H,46,49,50).

What are the key properties of N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide?

N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 734.20 g/mol, XLogP of 10.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[4-chloro-3-[[5-(2-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]carbamoyl]phenyl]-2-methoxyanilino]-3-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 123565085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).