N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

C35H42F3N7O3 — CID 176923079

About N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176923079) has the molecular formula C35H42F3N7O3 and a molecular weight of 665.76 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176923079
• Molecular Formula: C35H42F3N7O3
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.33
• IUPAC Name: N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3C(CN(C)C)NCC4)C2)C1)C1CC(F)(F)C1
• InChI: InChI=1S/C35H42F3N7O3/c1-21(2)45(23-12-35(37,38)13-23)33(46)25-11-22(36)5-6-28(25)48-30-16-39-20-42-32(30)44-18-34(19-44)14-24(15-34)47-29-8-10-40-26-7-9-41-27(31(26)29)17-43(3)4/h5-6,8,10-11,16,20-21,23-24,27,41H,7,9,12-15,17-19H2,1-4H3
• InChIKey: NCRMIMPMSGWDFA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide (CID 176923079) is N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3C(CN(C)C)NCC4)C2)C1)C1CC(F)(F)C1.

What is the InChIKey of N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is NCRMIMPMSGWDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N7O3/c1-21(2)45(23-12-35(37,38)13-23)33(46)25-11-22(36)5-6-28(25)48-30-16-39-20-42-32(30)44-18-34(19-44)14-24(15-34)47-29-8-10-40-26-7-9-41-27(31(26)29)17-43(3)4/h5-6,8,10-11,16,20-21,23-24,27,41H,7,9,12-15,17-19H2,1-4H3.

What are the key properties of N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide?

N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 665.76 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluorocyclobutyl)-2-[4-[6-[[5-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).