tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate

C30H36ClF3N2O8 — CID 157214022

About tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate

tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate (PubChem CID 157214022) has the molecular formula C30H36ClF3N2O8 and a molecular weight of 645.07 g/mol. Its IUPAC name is tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate
• PubChem CID: 157214022
• Molecular Formula: C30H36ClF3N2O8
• Molecular Weight: 645.07 g/mol
• Exact Mass: 644.21
• IUPAC Name: tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate
• SMILES: COc1cc(C(=O)CCC(O)(c2cc3c(c(Cl)n2)OCC3(NC(=O)OC(C)(C)C)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C30H36ClF3N2O8/c1-16(37)14-42-21-9-6-17(12-22(21)41-5)20(38)10-11-29(40,30(32,33)34)23-13-19-24(25(31)35-23)43-15-28(19,18-7-8-18)36-26(39)44-27(2,3)4/h6,9,12-13,16,18,37,40H,7-8,10-11,14-15H2,1-5H3,(H,36,39)/t16-,28?,29?/m1/s1
• InChIKey: CMEYSAPIOZVZIH-TUVYCZMESA-N
• XLogP: 5.44
• TPSA: 136.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.07
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate (CID 157214022) is tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate is COc1cc(C(=O)CCC(O)(c2cc3c(c(Cl)n2)OCC3(NC(=O)OC(C)(C)C)C2CC2)C(F)(F)F)ccc1OC[C@@H](C)O.

What is the InChIKey of tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate?

The InChIKey is CMEYSAPIOZVZIH-TUVYCZMESA-N. The full InChI is InChI=1S/C30H36ClF3N2O8/c1-16(37)14-42-21-9-6-17(12-22(21)41-5)20(38)10-11-29(40,30(32,33)34)23-13-19-24(25(31)35-23)43-15-28(19,18-7-8-18)36-26(39)44-27(2,3)4/h6,9,12-13,16,18,37,40H,7-8,10-11,14-15H2,1-5H3,(H,36,39)/t16-,28?,29?/m1/s1.

What are the key properties of tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate?

tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate has a molecular weight of 645.07 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-chloro-3-cyclopropyl-5-[1,1,1-trifluoro-2-hydroxy-5-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]-5-oxopentan-2-yl]-2H-furo[2,3-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 157214022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).