tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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

C27H31ClF3N7O4 — CID 171756835

About tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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 171756835) has the molecular formula C27H31ClF3N7O4 and a molecular weight of 610.04 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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: 171756835
• Molecular Formula: C27H31ClF3N7O4
• Molecular Weight: 610.04 g/mol
• Exact Mass: 609.21
• IUPAC Name: tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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: C[C@H](c1cccnc1NC(=O)OC(C)(C)C)N1CCOc2nc(Cl)c(F)c3nc(OC[C@@H]4CC(F)(F)CN4C)nc1c23
• InChI: InChI=1S/C27H31ClF3N7O4/c1-14(16-7-6-8-32-21(16)35-25(39)42-26(2,3)4)38-9-10-40-23-17-19(18(29)20(28)34-23)33-24(36-22(17)38)41-12-15-11-27(30,31)13-37(15)5/h6-8,14-15H,9-13H2,1-5H3,(H,32,35,39)/t14-,15+/m1/s1
• InChIKey: TYHOIEMLXGXXKM-CABCVRRESA-N
• XLogP: 5.24
• TPSA: 114.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.04
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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 171756835) is tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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 C[C@H](c1cccnc1NC(=O)OC(C)(C)C)N1CCOc2nc(Cl)c(F)c3nc(OC[C@@H]4CC(F)(F)CN4C)nc1c23.

What is the InChIKey of tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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 TYHOIEMLXGXXKM-CABCVRRESA-N. The full InChI is InChI=1S/C27H31ClF3N7O4/c1-14(16-7-6-8-32-21(16)35-25(39)42-26(2,3)4)38-9-10-40-23-17-19(18(29)20(28)34-23)33-24(36-22(17)38)41-12-15-11-27(30,31)13-37(15)5/h6-8,14-15H,9-13H2,1-5H3,(H,32,35,39)/t14-,15+/m1/s1.

What are the key properties of tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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 610.04 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-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 171756835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).