4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane

C29H37BrFN3O — CID 177353959

About 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane

4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane (PubChem CID 177353959) has the molecular formula C29H37BrFN3O and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane.

Molecular Properties

• Compound Name: 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane
• PubChem CID: 177353959
• Molecular Formula: C29H37BrFN3O
• Molecular Weight: 542.54 g/mol
• Exact Mass: 541.21
• IUPAC Name: 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane
• SMILES: C/C(=C\c1c(Br)ccnc1C)CN1CC=C(c2c(F)cc(C(=O)N(C)C)cc2C2CC2)CC1.CC
• InChI: InChI=1S/C27H31BrFN3O.C2H6/c1-17(13-22-18(2)30-10-7-24(22)28)16-32-11-8-20(9-12-32)26-23(19-5-6-19)14-21(15-25(26)29)27(33)31(3)4;1-2/h7-8,10,13-15,19H,5-6,9,11-12,16H2,1-4H3;1-2H3/b17-13+
• InChIKey: DQXGVIBFKLCKCD-IWSIBTJSSA-N
• XLogP: 7.09
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane?

The IUPAC name of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane (CID 177353959) is 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane.

What is the SMILES notation for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane?

The canonical SMILES for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane is C/C(=C\c1c(Br)ccnc1C)CN1CC=C(c2c(F)cc(C(=O)N(C)C)cc2C2CC2)CC1.CC.

What is the InChIKey of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane?

The InChIKey is DQXGVIBFKLCKCD-IWSIBTJSSA-N. The full InChI is InChI=1S/C27H31BrFN3O.C2H6/c1-17(13-22-18(2)30-10-7-24(22)28)16-32-11-8-20(9-12-32)26-23(19-5-6-19)14-21(15-25(26)29)27(33)31(3)4;1-2/h7-8,10,13-15,19H,5-6,9,11-12,16H2,1-4H3;1-2H3/b17-13+;.

What are the key properties of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane?

4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane has a molecular weight of 542.54 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 177353959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).