5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide

C29H32F4N6O3 — CID 176924199

About 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide

5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 176924199) has the molecular formula C29H32F4N6O3 and a molecular weight of 588.61 g/mol. Its IUPAC name is 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 176924199
• Molecular Formula: C29H32F4N6O3
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.25
• IUPAC Name: 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: CC(C)N(CC(F)(F)F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CNCC3)CC1
• InChI: InChI=1S/C29H32F4N6O3/c1-18(2)39(16-29(31,32)33)28(40)21-13-19(30)3-4-24(21)42-26-15-35-17-37-27(26)38-11-7-20(8-12-38)41-25-6-10-36-23-5-9-34-14-22(23)25/h3-4,6,10,13,15,17-18,20,34H,5,7-9,11-12,14,16H2,1-2H3
• InChIKey: OINLERFZXRUBAW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide (CID 176924199) is 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide is CC(C)N(CC(F)(F)F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CNCC3)CC1.

What is the InChIKey of 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is OINLERFZXRUBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O3/c1-18(2)39(16-29(31,32)33)28(40)21-13-19(30)3-4-24(21)42-26-15-35-17-37-27(26)38-11-7-20(8-12-38)41-25-6-10-36-23-5-9-34-14-22(23)25/h3-4,6,10,13,15,17-18,20,34H,5,7-9,11-12,14,16H2,1-2H3.

What are the key properties of 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide?

5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 588.61 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 176924199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).