tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C27H29ClFN7O2 — CID 129245301

IUPACtert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5c(F)cncc5Cl)cc4[nH]3)c2)CC1
InChIInChI=1S/C27H29ClFN7O2/c1-27(2,3)38-26(37)36-10-8-35(9-11-36)16-17-6-7-31-23(12-17)34-25-32-21-5-4-18(13-22(21)33-25)24-19(28)14-30-15-20(24)29/h4-7,12-15H,8-11,16H2,1-3H3,(H2,31,32,33,34)
InChIKeyIJQJYZMXWXFFGU-UHFFFAOYSA-N
MW538.03 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245301) has the molecular formula C27H29ClFN7O2 and a molecular weight of 538.03 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245301
Molecular FormulaC27H29ClFN7O2
Molecular Weight538.03 g/mol
Exact Mass537.21
IUPAC Nametert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5c(F)cncc5Cl)cc4[nH]3)c2)CC1
InChIInChI=1S/C27H29ClFN7O2/c1-27(2,3)38-26(37)36-10-8-35(9-11-36)16-17-6-7-31-23(12-17)34-25-32-21-5-4-18(13-22(21)33-25)24-19(28)14-30-15-20(24)29/h4-7,12-15H,8-11,16H2,1-3H3,(H2,31,32,33,34)
InChIKeyIJQJYZMXWXFFGU-UHFFFAOYSA-N
XLogP5.61
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 55.61
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-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245301) is tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5c(F)cncc5Cl)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is IJQJYZMXWXFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O2/c1-27(2,3)38-26(37)36-10-8-35(9-11-36)16-17-6-7-31-23(12-17)34-25-32-21-5-4-18(13-22(21)33-25)24-19(28)14-30-15-20(24)29/h4-7,12-15H,8-11,16H2,1-3H3,(H2,31,32,33,34).
What are the key properties of tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 538.03 g/mol, XLogP of 5.61, 5 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-(3-chloro-5-fluoro-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).