tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate

C21H24F3N7O2 — CID 147790504

IUPACtert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2ncnc(Nc3ccn(C)n3)n2)c(F)c1C(F)F
InChIInChI=1S/C21H24F3N7O2/c1-11(27-20(32)33-21(2,3)4)12-6-7-13(16(22)15(12)17(23)24)18-25-10-26-19(29-18)28-14-8-9-31(5)30-14/h6-11,17H,1-5H3,(H,27,32)(H,25,26,28,29,30)/t11-/m1/s1
InChIKeyHJNSTYSNMUAANI-LLVKDONJSA-N
MW463.46 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate (PubChem CID 147790504) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate
PubChem CID147790504
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Nametert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2ncnc(Nc3ccn(C)n3)n2)c(F)c1C(F)F
InChIInChI=1S/C21H24F3N7O2/c1-11(27-20(32)33-21(2,3)4)12-6-7-13(16(22)15(12)17(23)24)18-25-10-26-19(29-18)28-14-8-9-31(5)30-14/h6-11,17H,1-5H3,(H,27,32)(H,25,26,28,29,30)/t11-/m1/s1
InChIKeyHJNSTYSNMUAANI-LLVKDONJSA-N
XLogP4.68
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 150252414
tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 174103247
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride
CID 159718146
4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine
CID 151987261
4-[2-fluoro-3-methyl-4-(methylaminomethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine
CID 170133127
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 150825512
2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid
CID 139559801
4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride
CID 161308740
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
CID 118061279
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate (CID 147790504) is tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2ncnc(Nc3ccn(C)n3)n2)c(F)c1C(F)F.
What is the InChIKey of tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate?
The InChIKey is HJNSTYSNMUAANI-LLVKDONJSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-11(27-20(32)33-21(2,3)4)12-6-7-13(16(22)15(12)17(23)24)18-25-10-26-19(29-18)28-14-8-9-31(5)30-14/h6-11,17H,1-5H3,(H,27,32)(H,25,26,28,29,30)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate has a molecular weight of 463.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 147790504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).