tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate

C26H33F3N8O5 — CID 175082313

IUPACtert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2cc(Nc3nc(N4CCC[C@H](OC(N)=O)C4)ncc3C(N)=O)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H33F3N8O5/c1-25(2,3)42-24(40)34-16-11-37(12-16)17-8-14(26(27,28)29)7-15(9-17)33-21-19(20(30)38)10-32-23(35-21)36-6-4-5-18(13-36)41-22(31)39/h7-10,16,18H,4-6,11-13H2,1-3H3,(H2,30,38)(H2,31,39)(H,34,40)(H,32,33,35)/t18-/m0/s1
InChIKeyLCLMHAVOTGGKMA-SFHVURJKSA-N
MW594.60 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate (PubChem CID 175082313) has the molecular formula C26H33F3N8O5 and a molecular weight of 594.60 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate
PubChem CID175082313
Molecular FormulaC26H33F3N8O5
Molecular Weight594.60 g/mol
Exact Mass594.25
IUPAC Nametert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2cc(Nc3nc(N4CCC[C@H](OC(N)=O)C4)ncc3C(N)=O)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H33F3N8O5/c1-25(2,3)42-24(40)34-16-11-37(12-16)17-8-14(26(27,28)29)7-15(9-17)33-21-19(20(30)38)10-32-23(35-21)36-6-4-5-18(13-36)41-22(31)39/h7-10,16,18H,4-6,11-13H2,1-3H3,(H2,30,38)(H2,31,39)(H,34,40)(H,32,33,35)/t18-/m0/s1
InChIKeyLCLMHAVOTGGKMA-SFHVURJKSA-N
XLogP3.12
TPSA178.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.60
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682292
[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175078836
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682294
3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid
CID 162347095
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 151669601
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 160692564
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 155682263
[(3S)-1-[5-carbamoyl-4-[3-(oxan-4-yl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175081643
[1-[5-carbamoyl-4-[[2-(3,6-dihydro-2H-pyran-4-yl)-6-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175081588
[(3S)-1-[5-carbamoyl-4-[[5-(4-chlorophenyl)-6-oxo-1-propan-2-yl-3-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175075137
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide
CID 155682210
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 155682203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate (CID 175082313) is tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2cc(Nc3nc(N4CCC[C@H](OC(N)=O)C4)ncc3C(N)=O)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate?
The InChIKey is LCLMHAVOTGGKMA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33F3N8O5/c1-25(2,3)42-24(40)34-16-11-37(12-16)17-8-14(26(27,28)29)7-15(9-17)33-21-19(20(30)38)10-32-23(35-21)36-6-4-5-18(13-36)41-22(31)39/h7-10,16,18H,4-6,11-13H2,1-3H3,(H2,30,38)(H2,31,39)(H,34,40)(H,32,33,35)/t18-/m0/s1.
What are the key properties of tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate has a molecular weight of 594.60 g/mol, XLogP of 3.12, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 175082313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).