5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C32H35F4N7O — CID 162569489

About 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 162569489) has the molecular formula C32H35F4N7O and a molecular weight of 609.67 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
• PubChem CID: 162569489
• Molecular Formula: C32H35F4N7O
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.28
• IUPAC Name: 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(C(C)(C)CNc3cc(-c4ccc(CC5CCN(CC(F)(F)F)CC5)nc4)ncn3)ccc(F)c12
• InChI: InChI=1S/C32H35F4N7O/c1-31(2,24-6-7-25(33)28-23(30(44)37-3)8-11-38-29(24)28)17-40-27-15-26(41-19-42-27)21-4-5-22(39-16-21)14-20-9-12-43(13-10-20)18-32(34,35)36/h4-8,11,15-16,19-20H,9-10,12-14,17-18H2,1-3H3,(H,37,44)(H,40,41,42)
• InChIKey: SEMSKLQTQCXUAV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The IUPAC name of 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 162569489) is 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The canonical SMILES for 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)(C)CNc3cc(-c4ccc(CC5CCN(CC(F)(F)F)CC5)nc4)ncn3)ccc(F)c12.

What is the InChIKey of 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

The InChIKey is SEMSKLQTQCXUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N7O/c1-31(2,24-6-7-25(33)28-23(30(44)37-3)8-11-38-29(24)28)17-40-27-15-26(41-19-42-27)21-4-5-22(39-16-21)14-20-9-12-43(13-10-20)18-32(34,35)36/h4-8,11,15-16,19-20H,9-10,12-14,17-18H2,1-3H3,(H,37,44)(H,40,41,42).

What are the key properties of 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?

5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 609.67 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 162569489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).