tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C28H30F4N8O2 — CID 129261642

IUPACtert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3c(F)c(-c4cc(C(F)(F)F)ncn4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H30F4N8O2/c1-16(39-9-11-40(12-10-39)26(41)42-27(2,3)4)17-7-8-33-22(13-17)37-25-36-19-6-5-18(23(29)24(19)38-25)20-14-21(28(30,31)32)35-15-34-20/h5-8,13-16H,9-12H2,1-4H3,(H2,33,36,37,38)
InChIKeyDEOAAYUZDNPYGK-UHFFFAOYSA-N
MW586.59 g/mol
LogP5.93
Rot. Bonds5

About tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 129261642) has the molecular formula C28H30F4N8O2 and a molecular weight of 586.59 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID129261642
Molecular FormulaC28H30F4N8O2
Molecular Weight586.59 g/mol
Exact Mass586.24
IUPAC Nametert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3c(F)c(-c4cc(C(F)(F)F)ncn4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H30F4N8O2/c1-16(39-9-11-40(12-10-39)26(41)42-27(2,3)4)17-7-8-33-22(13-17)37-25-36-19-6-5-18(23(29)24(19)38-25)20-14-21(28(30,31)32)35-15-34-20/h5-8,13-16H,9-12H2,1-4H3,(H2,33,36,37,38)
InChIKeyDEOAAYUZDNPYGK-UHFFFAOYSA-N
XLogP5.93
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 129261642) is tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3c(F)c(-c4cc(C(F)(F)F)ncn4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is DEOAAYUZDNPYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O2/c1-16(39-9-11-40(12-10-39)26(41)42-27(2,3)4)17-7-8-33-22(13-17)37-25-36-19-6-5-18(23(29)24(19)38-25)20-14-21(28(30,31)32)35-15-34-20/h5-8,13-16H,9-12H2,1-4H3,(H2,33,36,37,38).
What are the key properties of tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 586.59 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[4-fluoro-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).