tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate

C36H40F5N9O4 — CID 175625380

About tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate

tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 175625380) has the molecular formula C36H40F5N9O4 and a molecular weight of 757.77 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate
• PubChem CID: 175625380
• Molecular Formula: C36H40F5N9O4
• Molecular Weight: 757.77 g/mol
• Exact Mass: 757.31
• IUPAC Name: tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate
• SMILES: Cc1nc(C)c(C(F)(F)F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2NC(=O)OC(C)(C)C)CCO3)n1
• InChI: InChI=1S/C36H40F5N9O4/c1-18-24(36(39,40)41)27(44-20(3)43-18)28-25(38)26-23-30(48-32(46-26)53-17-35-10-8-12-49(35)16-21(37)15-35)50(13-14-52-31(23)45-28)19(2)22-9-7-11-42-29(22)47-33(51)54-34(4,5)6/h7,9,11,19,21H,8,10,12-17H2,1-6H3,(H,42,47,51)/t19-,21-,35+/m1/s1
• InChIKey: KFIRXZVXCFQIQN-SINDZKBQSA-N
• XLogP: 6.91
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.77
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate (CID 175625380) is tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate is Cc1nc(C)c(C(F)(F)F)c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2NC(=O)OC(C)(C)C)CCO3)n1.

What is the InChIKey of tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate?

The InChIKey is KFIRXZVXCFQIQN-SINDZKBQSA-N. The full InChI is InChI=1S/C36H40F5N9O4/c1-18-24(36(39,40)41)27(44-20(3)43-18)28-25(38)26-23-30(48-32(46-26)53-17-35-10-8-12-49(35)16-21(37)15-35)50(13-14-52-31(23)45-28)19(2)22-9-7-11-42-29(22)47-33(51)54-34(4,5)6/h7,9,11,19,21H,8,10,12-17H2,1-6H3,(H,42,47,51)/t19-,21-,35+/m1/s1.

What are the key properties of tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate?

tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 757.77 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(1R)-1-[7-[2,6-dimethyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 175625380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).