tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C34H46F2N8O5 — CID 71276259

IUPACtert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCCN(C(=O)c1cnc(N2C[C@H]([C@H]3CCC(F)=CC=C3F)[C@@H](NC(=O)OC(C)(C)C)C2)nc1)C1CCN(c2nc([C@@H]3CCCO3)no2)CC1
InChIInChI=1S/C34H46F2N8O5/c1-5-44(23-12-14-42(15-13-23)32-40-29(41-49-32)28-7-6-16-47-28)30(45)21-17-37-31(38-18-21)43-19-25(24-10-8-22(35)9-11-26(24)36)27(20-43)39-33(46)48-34(2,3)4/h9,11,17-18,23-25,27-28H,5-8,10,12-16,19-20H2,1-4H3,(H,39,46)/t24-,25-,27+,28+/m1/s1
InChIKeyRAYJMJYBCMGEAW-CZJMETBBSA-N
MW684.79 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 71276259) has the molecular formula C34H46F2N8O5 and a molecular weight of 684.79 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID71276259
Molecular FormulaC34H46F2N8O5
Molecular Weight684.79 g/mol
Exact Mass684.36
IUPAC Nametert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCCN(C(=O)c1cnc(N2C[C@H]([C@H]3CCC(F)=CC=C3F)[C@@H](NC(=O)OC(C)(C)C)C2)nc1)C1CCN(c2nc([C@@H]3CCCO3)no2)CC1
InChIInChI=1S/C34H46F2N8O5/c1-5-44(23-12-14-42(15-13-23)32-40-29(41-49-32)28-7-6-16-47-28)30(45)21-17-37-31(38-18-21)43-19-25(24-10-8-22(35)9-11-26(24)36)27(20-43)39-33(46)48-34(2,3)4/h9,11,17-18,23-25,27-28H,5-8,10,12-16,19-20H2,1-4H3,(H,39,46)/t24-,25-,27+,28+/m1/s1
InChIKeyRAYJMJYBCMGEAW-CZJMETBBSA-N
XLogP5.29
TPSA139.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 71276259) is tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CCN(C(=O)c1cnc(N2C[C@H]([C@H]3CCC(F)=CC=C3F)[C@@H](NC(=O)OC(C)(C)C)C2)nc1)C1CCN(c2nc([C@@H]3CCCO3)no2)CC1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is RAYJMJYBCMGEAW-CZJMETBBSA-N. The full InChI is InChI=1S/C34H46F2N8O5/c1-5-44(23-12-14-42(15-13-23)32-40-29(41-49-32)28-7-6-16-47-28)30(45)21-17-37-31(38-18-21)43-19-25(24-10-8-22(35)9-11-26(24)36)27(20-43)39-33(46)48-34(2,3)4/h9,11,17-18,23-25,27-28H,5-8,10,12-16,19-20H2,1-4H3,(H,39,46)/t24-,25-,27+,28+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 684.79 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-[(1R)-2,5-difluorocyclohepta-2,4-dien-1-yl]-1-[5-[ethyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71276259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).