tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate

C33H42F4N8O4 — CID 89418372

IUPACtert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
SMILESC=C/C(F)=C\C=C(\F)CC1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4noc(C(C)(F)F)n4)CC3)cn2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C33H42F4N8O4/c1-6-22(34)7-8-23(35)15-20-18-44(19-26(20)40-31(47)48-32(2,3)4)29-38-16-21(17-39-29)27(46)45(24-9-10-24)25-11-13-43(14-12-25)30-41-28(49-42-30)33(5,36)37/h6-8,16-17,20,24-26H,1,9-15,18-19H2,2-5H3,(H,40,47)/b22-7+,23-8+/t20?,26-/m0/s1
InChIKeyRFGNPLBIBKJYLP-UNBQZLDFSA-N
MW690.74 g/mol
LogP5.86
Rot. Bonds11

About tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate (PubChem CID 89418372) has the molecular formula C33H42F4N8O4 and a molecular weight of 690.74 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
PubChem CID89418372
Molecular FormulaC33H42F4N8O4
Molecular Weight690.74 g/mol
Exact Mass690.33
IUPAC Nametert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
SMILESC=C/C(F)=C\C=C(\F)CC1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4noc(C(C)(F)F)n4)CC3)cn2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C33H42F4N8O4/c1-6-22(34)7-8-23(35)15-20-18-44(19-26(20)40-31(47)48-32(2,3)4)29-38-16-21(17-39-29)27(46)45(24-9-10-24)25-11-13-43(14-12-25)30-41-28(49-42-30)33(5,36)37/h6-8,16-17,20,24-26H,1,9-15,18-19H2,2-5H3,(H,40,47)/b22-7+,23-8+/t20?,26-/m0/s1
InChIKeyRFGNPLBIBKJYLP-UNBQZLDFSA-N
XLogP5.86
TPSA129.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate (CID 89418372) is tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate is C=C/C(F)=C\C=C(\F)CC1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4noc(C(C)(F)F)n4)CC3)cn2)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
The InChIKey is RFGNPLBIBKJYLP-UNBQZLDFSA-N. The full InChI is InChI=1S/C33H42F4N8O4/c1-6-22(34)7-8-23(35)15-20-18-44(19-26(20)40-31(47)48-32(2,3)4)29-38-16-21(17-39-29)27(46)45(24-9-10-24)25-11-13-43(14-12-25)30-41-28(49-42-30)33(5,36)37/h6-8,16-17,20,24-26H,1,9-15,18-19H2,2-5H3,(H,40,47)/b22-7+,23-8+/t20?,26-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate has a molecular weight of 690.74 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 89418372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).