5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide

C31H37FN6O4 — CID 176923539

About 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide

5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 176923539) has the molecular formula C31H37FN6O4 and a molecular weight of 576.67 g/mol. Its IUPAC name is 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide
• PubChem CID: 176923539
• Molecular Formula: C31H37FN6O4
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.29
• IUPAC Name: 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CNCC3)CC1)C1CC(O)C1
• InChI: InChI=1S/C31H37FN6O4/c1-19(2)38(21-14-22(39)15-21)31(40)24-13-20(32)3-4-27(24)42-29-17-34-18-36-30(29)37-11-7-23(8-12-37)41-28-6-10-35-26-5-9-33-16-25(26)28/h3-4,6,10,13,17-19,21-23,33,39H,5,7-9,11-12,14-16H2,1-2H3
• InChIKey: QPJKMEWULRAKNW-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The IUPAC name of 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide (CID 176923539) is 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide.

What is the SMILES notation for 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The canonical SMILES for 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CNCC3)CC1)C1CC(O)C1.

What is the InChIKey of 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide?

The InChIKey is QPJKMEWULRAKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O4/c1-19(2)38(21-14-22(39)15-21)31(40)24-13-20(32)3-4-27(24)42-29-17-34-18-36-30(29)37-11-7-23(8-12-37)41-28-6-10-35-26-5-9-33-16-25(26)28/h3-4,6,10,13,17-19,21-23,33,39H,5,7-9,11-12,14-16H2,1-2H3.

What are the key properties of 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide?

5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 576.67 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(3-hydroxycyclobutyl)-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 176923539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).