tert-butyl N-[(3R,4S)-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 66695955

IUPACtert-butyl N-[(3R,4S)-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(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](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)/t24-,26+/m1/s1
InChIKeyBGUNHGZIGZRPRH-RSXGOPAZSA-N
MW612.73 g/mol
LogP4.86
Rot. Bonds8

About tert-butyl N-[(3R,4S)-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-[(3R,4S)-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 66695955) has the molecular formula C31H42F2N8O3 and a molecular weight of 612.73 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-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-[(3R,4S)-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 CID66695955
Molecular FormulaC31H42F2N8O3
Molecular Weight612.73 g/mol
Exact Mass612.33
IUPAC Nametert-butyl N-[(3R,4S)-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(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](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)/t24-,26+/m1/s1
InChIKeyBGUNHGZIGZRPRH-RSXGOPAZSA-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-[(3R,4S)-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-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-[(3R,4S)-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 66695955) is tert-butyl N-[(3R,4S)-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-[(3R,4S)-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-[(3R,4S)-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(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](c5cc(F)ccc5F)C4)nc3)CC2)n1.
What is the InChIKey of tert-butyl N-[(3R,4S)-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-RSXGOPAZSA-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)/t24-,26+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-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-[(3R,4S)-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-[(3R,4S)-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 66695955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).