tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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

C51H55F5N10O6 — CID 171756886

About tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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 171756886) has the molecular formula C51H55F5N10O6 and a molecular weight of 999.05 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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: 171756886
• Molecular Formula: C51H55F5N10O6
• Molecular Weight: 999.05 g/mol
• Exact Mass: 998.42
• IUPAC Name: tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)c(C(F)(F)F)c(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N([C@H](C)c3cccnc3NC(=O)OC(C)(C)C)CCO4)n2)cc1
• InChI: InChI=1S/C51H55F5N10O6/c1-29-38(51(54,55)56)41(60-46(58-29)64(25-31-11-15-34(68-6)16-12-31)26-32-13-17-35(69-7)18-14-32)42-39(53)40-37-44(63-47(61-40)71-28-50-19-9-21-65(50)27-33(52)24-50)66(22-23-70-45(37)59-42)30(2)36-10-8-20-57-43(36)62-48(67)72-49(3,4)5/h8,10-18,20,30,33H,9,19,21-28H2,1-7H3,(H,57,62,67)/t30-,33-,50+/m1/s1
• InChIKey: UJFWFKZQEROGIF-YRJWCCAXSA-N
• XLogP: 9.83
• TPSA: 162.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.05
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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 171756886) is tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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 COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)c(C(F)(F)F)c(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N([C@H](C)c3cccnc3NC(=O)OC(C)(C)C)CCO4)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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 UJFWFKZQEROGIF-YRJWCCAXSA-N. The full InChI is InChI=1S/C51H55F5N10O6/c1-29-38(51(54,55)56)41(60-46(58-29)64(25-31-11-15-34(68-6)16-12-31)26-32-13-17-35(69-7)18-14-32)42-39(53)40-37-44(63-47(61-40)71-28-50-19-9-21-65(50)27-33(52)24-50)66(22-23-70-45(37)59-42)30(2)36-10-8-20-57-43(36)62-48(67)72-49(3,4)5/h8,10-18,20,30,33H,9,19,21-28H2,1-7H3,(H,57,62,67)/t30-,33-,50+/m1/s1.

What are the key properties of tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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 999.05 g/mol, XLogP of 9.83, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(1R)-1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-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 171756886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).