4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

C26H29BrF3N3O — CID 177353750

About 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (PubChem CID 177353750) has the molecular formula C26H29BrF3N3O and a molecular weight of 536.44 g/mol. Its IUPAC name is 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
• PubChem CID: 177353750
• Molecular Formula: C26H29BrF3N3O
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.14
• IUPAC Name: 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
• SMILES: C/C(=C\c1c(Br)ccnc1C)C(C)N1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)C(F)(F)C1
• InChI: InChI=1S/C26H29BrF3N3O/c1-15(12-20-17(3)31-9-7-22(20)27)18(4)33-10-8-21(26(29,30)14-33)24-16(2)11-19(13-23(24)28)25(34)32(5)6/h7-9,11-13,18H,10,14H2,1-6H3/b15-12+
• InChIKey: RZUXSPFQSSGEJL-NTCAYCPXSA-N
• XLogP: 6.13
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The IUPAC name of 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (CID 177353750) is 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.

What is the SMILES notation for 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The canonical SMILES for 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is C/C(=C\c1c(Br)ccnc1C)C(C)N1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)C(F)(F)C1.

What is the InChIKey of 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The InChIKey is RZUXSPFQSSGEJL-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H29BrF3N3O/c1-15(12-20-17(3)31-9-7-22(20)27)18(4)33-10-8-21(26(29,30)14-33)24-16(2)11-19(13-23(24)28)25(34)32(5)6/h7-9,11-13,18H,10,14H2,1-6H3/b15-12+.

What are the key properties of 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide has a molecular weight of 536.44 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-4-(4-bromo-2-methyl-3-pyridinyl)-3-methylbut-3-en-2-yl]-3,3-difluoro-2,6-dihydropyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is sourced from PubChem (CID 177353750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).