2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid

C31H38F2N6O3 — CID 87663624

About 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid

2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid (PubChem CID 87663624) has the molecular formula C31H38F2N6O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
• PubChem CID: 87663624
• Molecular Formula: C31H38F2N6O3
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.30
• IUPAC Name: 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
• SMILES: CN1CCN(c2ccc(-c3cc(C(=O)NCC4CCC(CN(CC(F)F)C(=O)O)CC4)c4ccccc4n3)cn2)CC1
• InChI: InChI=1S/C31H38F2N6O3/c1-37-12-14-38(15-13-37)29-11-10-23(18-34-29)27-16-25(24-4-2-3-5-26(24)36-27)30(40)35-17-21-6-8-22(9-7-21)19-39(31(41)42)20-28(32)33/h2-5,10-11,16,18,21-22,28H,6-9,12-15,17,19-20H2,1H3,(H,35,40)(H,41,42)
• InChIKey: MLAMQIFATCWNNS-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?

The IUPAC name of 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid (CID 87663624) is 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid.

What is the SMILES notation for 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?

The canonical SMILES for 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid is CN1CCN(c2ccc(-c3cc(C(=O)NCC4CCC(CN(CC(F)F)C(=O)O)CC4)c4ccccc4n3)cn2)CC1.

What is the InChIKey of 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?

The InChIKey is MLAMQIFATCWNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O3/c1-37-12-14-38(15-13-37)29-11-10-23(18-34-29)27-16-25(24-4-2-3-5-26(24)36-27)30(40)35-17-21-6-8-22(9-7-21)19-39(31(41)42)20-28(32)33/h2-5,10-11,16,18,21-22,28H,6-9,12-15,17,19-20H2,1H3,(H,35,40)(H,41,42).

What are the key properties of 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid?

2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid has a molecular weight of 580.68 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl-[[4-[[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 87663624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).