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

C34H42F2N8O5 — CID 144535355

IUPACtert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4nc(C5CCCO5)no4)CC3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C34H42F2N8O5/c1-34(2,3)48-33(46)39-27-19-43(18-25(27)24-15-21(35)6-9-26(24)36)31-37-16-20(17-38-31)30(45)44(22-7-8-22)23-10-12-42(13-11-23)32-40-29(41-49-32)28-5-4-14-47-28/h6,9,15-17,22-23,25,27-28H,4-5,7-8,10-14,18-19H2,1-3H3,(H,39,46)/t25-,27+,28?/m1/s1
InChIKeyXUESTCKBLWVEIR-PDUXWKPJSA-N
MW680.76 g/mol
LogP4.76
Rot. Bonds8

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

tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 144535355) has the molecular formula C34H42F2N8O5 and a molecular weight of 680.76 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID144535355
Molecular FormulaC34H42F2N8O5
Molecular Weight680.76 g/mol
Exact Mass680.32
IUPAC Nametert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4nc(C5CCCO5)no4)CC3)cn2)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C34H42F2N8O5/c1-34(2,3)48-33(46)39-27-19-43(18-25(27)24-15-21(35)6-9-26(24)36)31-37-16-20(17-38-31)30(45)44(22-7-8-22)23-10-12-42(13-11-23)32-40-29(41-49-32)28-5-4-14-47-28/h6,9,15-17,22-23,25,27-28H,4-5,7-8,10-14,18-19H2,1-3H3,(H,39,46)/t25-,27+,28?/m1/s1
InChIKeyXUESTCKBLWVEIR-PDUXWKPJSA-N
XLogP4.76
TPSA139.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

tert-butyl N-[1-[5-[cyclopropyl-[1-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123915769
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[methyl-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 144535392
tert-butyl N-[1-[5-[ethyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 78047252
tert-butyl N-[1-[5-[cyclopropyl-[1-[5-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 78059688
2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-ethyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
CID 71509342
tert-butyl N-[(3R,4S)-1-[5-[[1-[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]-3-fluoropiperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 144535322
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
2-[(3R,4S)-3-amino-4-(2-fluoro-5-methylphenyl)pyrrolidin-1-yl]-N-methyl-N-[1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]pyrimidine-5-carboxamide
CID 71276237
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123809317
methyl 2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 144535297
tert-butyl N-[(3R,4S)-1-[5-[[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-methylcarbamoyl]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 71276150
tert-butyl N-[1-[5-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-ethylcarbamoyl]pyrimidin-2-yl]-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 78047263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 144535355) is tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2ncc(C(=O)N(C3CC3)C3CCN(c4nc(C5CCCO5)no4)CC3)cn2)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is XUESTCKBLWVEIR-PDUXWKPJSA-N. The full InChI is InChI=1S/C34H42F2N8O5/c1-34(2,3)48-33(46)39-27-19-43(18-25(27)24-15-21(35)6-9-26(24)36)31-37-16-20(17-38-31)30(45)44(22-7-8-22)23-10-12-42(13-11-23)32-40-29(41-49-32)28-5-4-14-47-28/h6,9,15-17,22-23,25,27-28H,4-5,7-8,10-14,18-19H2,1-3H3,(H,39,46)/t25-,27+,28?/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 680.76 g/mol, XLogP of 4.76, 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)-1-[5-[cyclopropyl-[1-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]carbamoyl]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 144535355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).