tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

C22H27F4N5O2 — CID 165408361

IUPACtert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccc(C(F)(F)F)cc3F)ncc2CN)C1
InChIInChI=1S/C22H27F4N5O2/c1-21(2,3)33-20(32)29-10-13-6-7-31(12-13)19-14(9-27)11-28-18(30-19)16-5-4-15(8-17(16)23)22(24,25)26/h4-5,8,11,13H,6-7,9-10,12,27H2,1-3H3,(H,29,32)
InChIKeyOPMGSMASVMVCCR-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408361) has the molecular formula C22H27F4N5O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID165408361
Molecular FormulaC22H27F4N5O2
Molecular Weight469.48 g/mol
Exact Mass469.21
IUPAC Nametert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccc(C(F)(F)F)cc3F)ncc2CN)C1
InChIInChI=1S/C22H27F4N5O2/c1-21(2,3)33-20(32)29-10-13-6-7-31(12-13)19-14(9-27)11-28-18(30-19)16-5-4-15(8-17(16)23)22(24,25)26/h4-5,8,11,13H,6-7,9-10,12,27H2,1-3H3,(H,29,32)
InChIKeyOPMGSMASVMVCCR-UHFFFAOYSA-N
XLogP4.11
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408475
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408133
tert-butyl N-[[1-[2-(3-amino-5-fluoro-4-methylphenyl)-5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408447
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
CID 145433487
tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408270
tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408144
ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate
CID 165408305
tert-butyl N-[[(3S)-1-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625206
tert-butyl N-[[1-[3-(cyclopropylamino)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 71632454
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 158402880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408361) is tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2nc(-c3ccc(C(F)(F)F)cc3F)ncc2CN)C1.
What is the InChIKey of tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is OPMGSMASVMVCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N5O2/c1-21(2,3)33-20(32)29-10-13-6-7-31(12-13)19-14(9-27)11-28-18(30-19)16-5-4-15(8-17(16)23)22(24,25)26/h4-5,8,11,13H,6-7,9-10,12,27H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 469.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).