tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C28H31F2N7O2 — CID 129245308

IUPACtert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(C(F)F)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C28H31F2N7O2/c1-28(2,3)39-27(38)37-12-10-36(11-13-37)17-18-6-8-32-24(14-18)35-26-33-21-5-4-19(15-22(21)34-26)20-7-9-31-23(16-20)25(29)30/h4-9,14-16,25H,10-13,17H2,1-3H3,(H2,32,33,34,35)
InChIKeyVSEKVBNAAYTRJE-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.75
Rot. Bonds6

About tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245308) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245308
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Nametert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(C(F)F)c5)cc4[nH]3)c2)CC1
InChIInChI=1S/C28H31F2N7O2/c1-28(2,3)39-27(38)37-12-10-36(11-13-37)17-18-6-8-32-24(14-18)35-26-33-21-5-4-19(15-22(21)34-26)20-7-9-31-23(16-20)25(29)30/h4-9,14-16,25H,10-13,17H2,1-3H3,(H2,32,33,34,35)
InChIKeyVSEKVBNAAYTRJE-UHFFFAOYSA-N
XLogP5.75
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245308) is tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(C(F)F)c5)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is VSEKVBNAAYTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-28(2,3)39-27(38)37-12-10-36(11-13-37)17-18-6-8-32-24(14-18)35-26-33-21-5-4-19(15-22(21)34-26)20-7-9-31-23(16-20)25(29)30/h4-9,14-16,25H,10-13,17H2,1-3H3,(H2,32,33,34,35).
What are the key properties of tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-[2-(difluoromethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).