3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

C46H55F4N7O4Si — CID 171525458

About 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (PubChem CID 171525458) has the molecular formula C46H55F4N7O4Si and a molecular weight of 874.07 g/mol. Its IUPAC name is 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• PubChem CID: 171525458
• Molecular Formula: C46H55F4N7O4Si
• Molecular Weight: 874.07 g/mol
• Exact Mass: 873.40
• IUPAC Name: 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• SMILES: COCOc1cc(-c2nc3c4c(nc(OC[C@@H]5CCN5CC(F)F)nc4c2F)N(C(C)c2cccnc2N)C[C@H](C)O3)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C46H55F4N7O4Si/c1-25(2)62(26(3)4,27(5)6)18-15-34-36(47)13-12-30-19-32(60-24-58-9)20-35(38(30)34)41-40(50)42-39-44(55-46(54-42)59-23-31-14-17-56(31)22-37(48)49)57(21-28(7)61-45(39)53-41)29(8)33-11-10-16-52-43(33)51/h10-13,16,19-20,25-29,31,37H,14,17,21-24H2,1-9H3,(H2,51,52)/t28-,29?,31-/m0/s1
• InChIKey: KYRGZEUECMYJHU-VVALXEFOSA-N
• XLogP: 9.72
• TPSA: 120.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.07
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The IUPAC name of 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (CID 171525458) is 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

What is the SMILES notation for 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The canonical SMILES for 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is COCOc1cc(-c2nc3c4c(nc(OC[C@@H]5CCN5CC(F)F)nc4c2F)N(C(C)c2cccnc2N)C[C@H](C)O3)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The InChIKey is KYRGZEUECMYJHU-VVALXEFOSA-N. The full InChI is InChI=1S/C46H55F4N7O4Si/c1-25(2)62(26(3)4,27(5)6)18-15-34-36(47)13-12-30-19-32(60-24-58-9)20-35(38(30)34)41-40(50)42-39-44(55-46(54-42)59-23-31-14-17-56(31)22-37(48)49)57(21-28(7)61-45(39)53-41)29(8)33-11-10-16-52-43(33)51/h10-13,16,19-20,25-29,31,37H,14,17,21-24H2,1-9H3,(H2,51,52)/t28-,29?,31-/m0/s1.

What are the key properties of 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine has a molecular weight of 874.07 g/mol, XLogP of 9.72, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(11S)-3-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-6-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171525458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).