ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate

C25H26F2N6O2 — CID 70355386

IUPACethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ncc(C3=NC=C(c4nc5c(F)cc(F)cc5[nH]4)CC3)cn2)CC1
InChIInChI=1S/C25H26F2N6O2/c1-2-35-22(34)9-15-5-7-33(8-6-15)25-29-13-17(14-30-25)20-4-3-16(12-28-20)24-31-21-11-18(26)10-19(27)23(21)32-24/h10-15H,2-9H2,1H3,(H,31,32)
InChIKeyRZVWLMZUZCOHFQ-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.42
Rot. Bonds6

About ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate

ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate (PubChem CID 70355386) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate
PubChem CID70355386
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Nameethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ncc(C3=NC=C(c4nc5c(F)cc(F)cc5[nH]4)CC3)cn2)CC1
InChIInChI=1S/C25H26F2N6O2/c1-2-35-22(34)9-15-5-7-33(8-6-15)25-29-13-17(14-30-25)20-4-3-16(12-28-20)24-31-21-11-18(26)10-19(27)23(21)32-24/h10-15H,2-9H2,1H3,(H,31,32)
InChIKeyRZVWLMZUZCOHFQ-UHFFFAOYSA-N
XLogP4.42
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate (CID 70355386) is ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ncc(C3=NC=C(c4nc5c(F)cc(F)cc5[nH]4)CC3)cn2)CC1.
What is the InChIKey of ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate?
The InChIKey is RZVWLMZUZCOHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-2-35-22(34)9-15-5-7-33(8-6-15)25-29-13-17(14-30-25)20-4-3-16(12-28-20)24-31-21-11-18(26)10-19(27)23(21)32-24/h10-15H,2-9H2,1H3,(H,31,32).
What are the key properties of ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate?
ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate has a molecular weight of 480.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-3,4-dihydropyridin-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 70355386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).