2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone

C28H30FN7O2 — CID 129245365

IUPAC2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC6CC6)CC5)ccn4)[nH]c3c2)c(F)cn1
InChIInChI=1S/C28H30FN7O2/c1-38-26-15-21(22(29)16-31-26)20-4-5-23-24(14-20)33-28(32-23)34-25-12-19(6-7-30-25)17-35-8-10-36(11-9-35)27(37)13-18-2-3-18/h4-7,12,14-16,18H,2-3,8-11,13,17H2,1H3,(H2,30,32,33,34)
InChIKeyJHIPAFATQSWEKF-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.36
Rot. Bonds8

About 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone

2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 129245365) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
PubChem CID129245365
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC6CC6)CC5)ccn4)[nH]c3c2)c(F)cn1
InChIInChI=1S/C28H30FN7O2/c1-38-26-15-21(22(29)16-31-26)20-4-5-23-24(14-20)33-28(32-23)34-25-12-19(6-7-30-25)17-35-8-10-36(11-9-35)27(37)13-18-2-3-18/h4-7,12,14-16,18H,2-3,8-11,13,17H2,1H3,(H2,30,32,33,34)
InChIKeyJHIPAFATQSWEKF-UHFFFAOYSA-N
XLogP4.36
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 129245365) is 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone is COc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC6CC6)CC5)ccn4)[nH]c3c2)c(F)cn1.
What is the InChIKey of 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is JHIPAFATQSWEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-38-26-15-21(22(29)16-31-26)20-4-5-23-24(14-20)33-28(32-23)34-25-12-19(6-7-30-25)17-35-8-10-36(11-9-35)27(37)13-18-2-3-18/h4-7,12,14-16,18H,2-3,8-11,13,17H2,1H3,(H2,30,32,33,34).
What are the key properties of 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone?
2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 515.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[[2-[[6-(5-fluoro-2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129245365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).