tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate

C31H36F3N7O4 — CID 71102819

IUPACtert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)NCc2cccc(-c3cnc(N)c(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C31H36F3N7O4/c1-18-10-11-21(14-23(18)31(32,33)34)39-28(43)37-15-19-7-5-8-20(13-19)24-16-36-26(35)25(40-24)27(42)38-22-9-6-12-41(17-22)29(44)45-30(2,3)4/h5,7-8,10-11,13-14,16,22H,6,9,12,15,17H2,1-4H3,(H2,35,36)(H,38,42)(H2,37,39,43)/t22-/m0/s1
InChIKeyBOQWLYGSWSPCNB-QFIPXVFZSA-N
MW627.67 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 71102819) has the molecular formula C31H36F3N7O4 and a molecular weight of 627.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID71102819
Molecular FormulaC31H36F3N7O4
Molecular Weight627.67 g/mol
Exact Mass627.28
IUPAC Nametert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)NCc2cccc(-c3cnc(N)c(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C31H36F3N7O4/c1-18-10-11-21(14-23(18)31(32,33)34)39-28(43)37-15-19-7-5-8-20(13-19)24-16-36-26(35)25(40-24)27(42)38-22-9-6-12-41(17-22)29(44)45-30(2,3)4/h5,7-8,10-11,13-14,16,22H,6,9,12,15,17H2,1-4H3,(H2,35,36)(H,38,42)(H2,37,39,43)/t22-/m0/s1
InChIKeyBOQWLYGSWSPCNB-QFIPXVFZSA-N
XLogP5.50
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate (CID 71102819) is tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate is Cc1ccc(NC(=O)NCc2cccc(-c3cnc(N)c(C(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is BOQWLYGSWSPCNB-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36F3N7O4/c1-18-10-11-21(14-23(18)31(32,33)34)39-28(43)37-15-19-7-5-8-20(13-19)24-16-36-26(35)25(40-24)27(42)38-22-9-6-12-41(17-22)29(44)45-30(2,3)4/h5,7-8,10-11,13-14,16,22H,6,9,12,15,17H2,1-4H3,(H2,35,36)(H,38,42)(H2,37,39,43)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 627.67 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71102819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).