ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide

C35H40FN7O3 — CID 176923632

About ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide

ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 176923632) has the molecular formula C35H40FN7O3 and a molecular weight of 625.75 g/mol. Its IUPAC name is ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide.

Molecular Properties

• Compound Name: ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
• PubChem CID: 176923632
• Molecular Formula: C35H40FN7O3
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.32
• IUPAC Name: ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
• SMILES: CC.CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNCC4)C2)C1)c1ccncc1
• InChI: InChI=1S/C33H34FN7O3.C2H6/c1-21(2)41(23-5-9-35-10-6-23)32(42)25-13-22(34)3-4-28(25)44-30-17-37-20-39-31(30)40-18-33(19-40)14-24(15-33)43-29-8-12-38-27-7-11-36-16-26(27)29;1-2/h3-6,8-10,12-13,17,20-21,24,36H,7,11,14-16,18-19H2,1-2H3;1-2H3
• InChIKey: XCUSJFWLDMJIEM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide?

The IUPAC name of ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide (CID 176923632) is ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide.

What is the SMILES notation for ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide?

The canonical SMILES for ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide is CC.CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNCC4)C2)C1)c1ccncc1.

What is the InChIKey of ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide?

The InChIKey is XCUSJFWLDMJIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O3.C2H6/c1-21(2)41(23-5-9-35-10-6-23)32(42)25-13-22(34)3-4-28(25)44-30-17-37-20-39-31(30)40-18-33(19-40)14-24(15-33)43-29-8-12-38-27-7-11-36-16-26(27)29;1-2/h3-6,8-10,12-13,17,20-21,24,36H,7,11,14-16,18-19H2,1-2H3;1-2H3.

What are the key properties of ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide?

ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 625.75 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-fluoro-N-propan-2-yl-N-pyridin-4-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 176923632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).