tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C31H42F2N8O3 — CID 77179843

IUPACtert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)c1noc(N2CCC(N(C)Cc3cnc(N4CC(NC(=O)OC(C)(C)C)C(c5cc(F)ccc5F)C4)nc3)CC2)n1
InChIInChI=1S/C31H42F2N8O3/c1-19(2)27-37-29(44-38-27)40-11-9-22(10-12-40)39(6)16-20-14-34-28(35-15-20)41-17-24(23-13-21(32)7-8-25(23)33)26(18-41)36-30(42)43-31(3,4)5/h7-8,13-15,19,22,24,26H,9-12,16-18H2,1-6H3,(H,36,42)
InChIKeyBGUNHGZIGZRPRH-UHFFFAOYSA-N
MW612.73 g/mol
LogP4.86
Rot. Bonds8

About tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 77179843) has the molecular formula C31H42F2N8O3 and a molecular weight of 612.73 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID77179843
Molecular FormulaC31H42F2N8O3
Molecular Weight612.73 g/mol
Exact Mass612.33
IUPAC Nametert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)c1noc(N2CCC(N(C)Cc3cnc(N4CC(NC(=O)OC(C)(C)C)C(c5cc(F)ccc5F)C4)nc3)CC2)n1
InChIInChI=1S/C31H42F2N8O3/c1-19(2)27-37-29(44-38-27)40-11-9-22(10-12-40)39(6)16-20-14-34-28(35-15-20)41-17-24(23-13-21(32)7-8-25(23)33)26(18-41)36-30(42)43-31(3,4)5/h7-8,13-15,19,22,24,26H,9-12,16-18H2,1-6H3,(H,36,42)
InChIKeyBGUNHGZIGZRPRH-UHFFFAOYSA-N
XLogP4.86
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

(S)-3-(2-(((S)-1-(5-(4-Fluoro-3-methylphenyl)pyrimidin-2-YL)ethyl)amino)pyrimidin-4-YL)-4-isopropyloxazolidin-2-one
CID 71542286
N-(2-phenylcyclopropyl)-4-(3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 45271610
(4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541904
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 71542285
(S)-3-(2-(1-(5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl)ethylamino) pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 86730267
(4S)-3-[2-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489817
(4S)-5,5-dimethyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489849
(4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347636
(4S)-3-[2-[1-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347646
(R)-3-(2-(((S)-1-(5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl)ethyl)amino)pyrimidin-4-yl)-4-((S)-1-fluoroethyl)oxazolidin-2-one
CID 90416226
(R)-3-(2-(((S)-1-(5-(2-fluoro-3-(trifluoromethyl)phenyl)pyrimidin-2-yl)ethyl)amino)pyrimidin-4-yl)-4-((S)-1-fluoroethyl)oxazolidin-2-one
CID 90416567
4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90416568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 77179843) is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)c1noc(N2CCC(N(C)Cc3cnc(N4CC(NC(=O)OC(C)(C)C)C(c5cc(F)ccc5F)C4)nc3)CC2)n1.
What is the InChIKey of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is BGUNHGZIGZRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N8O3/c1-19(2)27-37-29(44-38-27)40-11-9-22(10-12-40)39(6)16-20-14-34-28(35-15-20)41-17-24(23-13-21(32)7-8-25(23)33)26(18-41)36-30(42)43-31(3,4)5/h7-8,13-15,19,22,24,26H,9-12,16-18H2,1-6H3,(H,36,42).
What are the key properties of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 612.73 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[methyl-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]amino]methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 77179843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).