3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine

C35H36F5N9O2 — CID 176974559

About 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine

3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine (PubChem CID 176974559) has the molecular formula C35H36F5N9O2 and a molecular weight of 709.72 g/mol. Its IUPAC name is 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
• PubChem CID: 176974559
• Molecular Formula: C35H36F5N9O2
• Molecular Weight: 709.72 g/mol
• Exact Mass: 709.29
• IUPAC Name: 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
• SMILES: Cc1cc2[nH]ncc2c(-c2nc3c4c(nc(OCC5CCN5C5CCCC5)nc4c2F)N(C(C)c2cc(F)cnc2N)[C@@H](C)CO3)c1C(F)(F)F
• InChI: InChI=1S/C35H36F5N9O2/c1-16-10-24-23(13-43-47-24)25(27(16)35(38,39)40)29-28(37)30-26-32(46-34(45-30)51-15-21-8-9-48(21)20-6-4-5-7-20)49(17(2)14-50-33(26)44-29)18(3)22-11-19(36)12-42-31(22)41/h10-13,17-18,20-21H,4-9,14-15H2,1-3H3,(H2,41,42)(H,43,47)/t17-,18?,21?/m0/s1
• InChIKey: ICPPUFMPSGHPTJ-XPQZIERPSA-N
• XLogP: 6.89
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.72
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The IUPAC name of 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine (CID 176974559) is 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine.

What is the SMILES notation for 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The canonical SMILES for 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine is Cc1cc2[nH]ncc2c(-c2nc3c4c(nc(OCC5CCN5C5CCCC5)nc4c2F)N(C(C)c2cc(F)cnc2N)[C@@H](C)CO3)c1C(F)(F)F.

What is the InChIKey of 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The InChIKey is ICPPUFMPSGHPTJ-XPQZIERPSA-N. The full InChI is InChI=1S/C35H36F5N9O2/c1-16-10-24-23(13-43-47-24)25(27(16)35(38,39)40)29-28(37)30-26-32(46-34(45-30)51-15-21-8-9-48(21)20-6-4-5-7-20)49(17(2)14-50-33(26)44-29)18(3)22-11-19(36)12-42-31(22)41/h10-13,17-18,20-21H,4-9,14-15H2,1-3H3,(H2,41,42)(H,43,47)/t17-,18?,21?/m0/s1.

What are the key properties of 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine has a molecular weight of 709.72 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(12S)-3-[(1-cyclopentylazetidin-2-yl)methoxy]-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine is sourced from PubChem (CID 176974559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).