tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate

C28H26ClF3N6O3 — CID 59331703

IUPACtert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
SMILESC[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cc(-c3cnn(C(=O)OC(C)(C)C)c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H26ClF3N6O3/c1-16(35-24-14-33-13-23(29)37-24)17-6-5-7-22(11-17)36-25(39)19-8-18(9-21(10-19)28(30,31)32)20-12-34-38(15-20)26(40)41-27(2,3)4/h5-16H,1-4H3,(H,35,37)(H,36,39)/t16-/m0/s1
InChIKeyZWBBPJYUQYSMII-INIZCTEOSA-N
MW587.00 g/mol
LogP7.22
Rot. Bonds6

About tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate

tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate (PubChem CID 59331703) has the molecular formula C28H26ClF3N6O3 and a molecular weight of 587.00 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
PubChem CID59331703
Molecular FormulaC28H26ClF3N6O3
Molecular Weight587.00 g/mol
Exact Mass586.17
IUPAC Nametert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
SMILESC[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cc(-c3cnn(C(=O)OC(C)(C)C)c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H26ClF3N6O3/c1-16(35-24-14-33-13-23(29)37-24)17-6-5-7-22(11-17)36-25(39)19-8-18(9-21(10-19)28(30,31)32)20-12-34-38(15-20)26(40)41-27(2,3)4/h5-16H,1-4H3,(H,35,37)(H,36,39)/t16-/m0/s1
InChIKeyZWBBPJYUQYSMII-INIZCTEOSA-N
XLogP7.22
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-3-methylbenzamide
CID 25218459
N-[3-[(2R)-1-(6-chloropyrazin-2-yl)propan-2-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 158560492
6-chloro-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyrazin-2-amine
CID 133348279
N-[3-[(1S)-1-[[6-(4-amino-3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 59331690
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
6-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrazin-2-amine
CID 58869935
N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 136948358
N-[3-[1-[(8-chloro-4-methyl-4,5-dihydroazocin-2-yl)amino]ethyl]phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 162545608
5-methyl-N-[3-[1-(quinoxalin-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155438171
N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 137017531
N-[3-[1-[(7-ethyl-2,5-diaza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-4-yl)amino]ethyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 155750488
N-[3-[1-[(2-ethylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 155438884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate (CID 59331703) is tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate is C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cc(-c3cnn(C(=O)OC(C)(C)C)c3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The InChIKey is ZWBBPJYUQYSMII-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26ClF3N6O3/c1-16(35-24-14-33-13-23(29)37-24)17-6-5-7-22(11-17)36-25(39)19-8-18(9-21(10-19)28(30,31)32)20-12-34-38(15-20)26(40)41-27(2,3)4/h5-16H,1-4H3,(H,35,37)(H,36,39)/t16-/m0/s1.
What are the key properties of tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate has a molecular weight of 587.00 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 59331703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).