N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide

C27H26BrClF2N4O4 — CID 86658672

About N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide

N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide (PubChem CID 86658672) has the molecular formula C27H26BrClF2N4O4 and a molecular weight of 623.88 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
• PubChem CID: 86658672
• Molecular Formula: C27H26BrClF2N4O4
• Molecular Weight: 623.88 g/mol
• Exact Mass: 622.08
• IUPAC Name: N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
• SMILES: CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cnc(OCC(F)F)c(C(=O)Nc3ccc(Br)cc3)c2)c1
• InChI: InChI=1S/C27H26BrClF2N4O4/c1-27(2,3)26(38)33-12-15-4-9-21(29)19(10-15)23(36)35-18-11-20(25(32-13-18)39-14-22(30)31)24(37)34-17-7-5-16(28)6-8-17/h4-11,13,22H,12,14H2,1-3H3,(H,33,38)(H,34,37)(H,35,36)
• InChIKey: MCFGOSMFDPDBEM-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.88
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide?

The IUPAC name of N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide (CID 86658672) is N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cnc(OCC(F)F)c(C(=O)Nc3ccc(Br)cc3)c2)c1.

What is the InChIKey of N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide?

The InChIKey is MCFGOSMFDPDBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClF2N4O4/c1-27(2,3)26(38)33-12-15-4-9-21(29)19(10-15)23(36)35-18-11-20(25(32-13-18)39-14-22(30)31)24(37)34-17-7-5-16(28)6-8-17/h4-11,13,22H,12,14H2,1-3H3,(H,33,38)(H,34,37)(H,35,36).

What are the key properties of N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide?

N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide has a molecular weight of 623.88 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 86658672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).