4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane

C33H43F2N5O — CID 177353603

About 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane

4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane (PubChem CID 177353603) has the molecular formula C33H43F2N5O and a molecular weight of 563.74 g/mol. Its IUPAC name is 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane.

Molecular Properties

• Compound Name: 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane
• PubChem CID: 177353603
• Molecular Formula: C33H43F2N5O
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.34
• IUPAC Name: 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane
• SMILES: C/C(=C\c1c(-c2ccc(N)nc2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1.CCC(C)(F)F
• InChI: InChI=1S/C29H35N5O.C4H8F2/c1-20(17-27-21(2)31-14-11-26(27)25-9-10-28(30)32-18-25)19-34-15-12-23(13-16-34)22-5-7-24(8-6-22)29(35)33(3)4;1-3-4(2,5)6/h5-11,14,17-18,23H,12-13,15-16,19H2,1-4H3,(H2,30,32);3H2,1-2H3/b20-17+
• InChIKey: YZLLSLZSAWZQKA-SJEOTZHBSA-N
• XLogP: 7.07
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane?

The IUPAC name of 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane (CID 177353603) is 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane.

What is the SMILES notation for 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane?

The canonical SMILES for 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane is C/C(=C\c1c(-c2ccc(N)nc2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1.CCC(C)(F)F.

What is the InChIKey of 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane?

The InChIKey is YZLLSLZSAWZQKA-SJEOTZHBSA-N. The full InChI is InChI=1S/C29H35N5O.C4H8F2/c1-20(17-27-21(2)31-14-11-26(27)25-9-10-28(30)32-18-25)19-34-15-12-23(13-16-34)22-5-7-24(8-6-22)29(35)33(3)4;1-3-4(2,5)6/h5-11,14,17-18,23H,12-13,15-16,19H2,1-4H3,(H2,30,32);3H2,1-2H3/b20-17+;.

What are the key properties of 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane?

4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane has a molecular weight of 563.74 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane is sourced from PubChem (CID 177353603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).