N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

C63H74F2N12O7 — CID 176924110

About N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176924110) has the molecular formula C63H74F2N12O7 and a molecular weight of 1149.36 g/mol. Its IUPAC name is N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176924110
• Molecular Formula: C63H74F2N12O7
• Molecular Weight: 1149.36 g/mol
• Exact Mass: 1148.58
• IUPAC Name: N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CNCC3)CC1CCC(C)N(CC)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CC3CO3)CC4)C2)C1)C(C)C
• InChI: InChI=1S/C63H74F2N12O7/c1-6-75(39(3)4)61(78)47-24-41(64)9-12-53(47)84-58-31-68-38-72-60(58)77-23-17-44(81-55-15-20-69-51-14-19-66-29-49(51)55)26-43(77)11-8-40(5)76(7-2)62(79)48-25-42(65)10-13-54(48)83-57-30-67-37-71-59(57)74-35-63(36-74)27-45(28-63)82-56-16-21-70-52-18-22-73(33-50(52)56)32-46-34-80-46/h9-10,12-13,15-16,20-21,24-25,30-31,37-40,43-46,66H,6-8,11,14,17-19,22-23,26-29,32-36H2,1-5H3
• InChIKey: XTKNPWRHFBXBKI-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 189.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.36
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (CID 176924110) is N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CNCC3)CC1CCC(C)N(CC)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CC3CO3)CC4)C2)C1)C(C)C.

What is the InChIKey of N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is XTKNPWRHFBXBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H74F2N12O7/c1-6-75(39(3)4)61(78)47-24-41(64)9-12-53(47)84-58-31-68-38-72-60(58)77-23-17-44(81-55-15-20-69-51-14-19-66-29-49(51)55)26-43(77)11-8-40(5)76(7-2)62(79)48-25-42(65)10-13-54(48)83-57-30-67-37-71-59(57)74-35-63(36-74)27-45(28-63)82-56-16-21-70-52-18-22-73(33-50(52)56)32-46-34-80-46/h9-10,12-13,15-16,20-21,24-25,30-31,37-40,43-46,66H,6-8,11,14,17-19,22-23,26-29,32-36H2,1-5H3.

What are the key properties of N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 1149.36 g/mol, XLogP of 8.99, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[4-[2-[3-[ethyl-[5-fluoro-2-[4-[6-[[6-(oxiran-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzoyl]amino]butyl]-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176924110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).