2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide

C27H34F2N6O2 — CID 123557891

IUPAC2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)C1CCC(OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C27H34F2N6O2/c1-30-26(36)16-34(2)18-4-6-19(7-5-18)37-20-9-11-35(12-10-20)25-8-3-17(15-31-25)27-32-23-13-21(28)22(29)14-24(23)33-27/h3,8,13-15,18-20H,4-7,9-12,16H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyOVMYKSKLUOJKLF-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.88
Rot. Bonds7

About 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide

2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide (PubChem CID 123557891) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide
PubChem CID123557891
Molecular FormulaC27H34F2N6O2
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)C1CCC(OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C27H34F2N6O2/c1-30-26(36)16-34(2)18-4-6-19(7-5-18)37-20-9-11-35(12-10-20)25-8-3-17(15-31-25)27-32-23-13-21(28)22(29)14-24(23)33-27/h3,8,13-15,18-20H,4-7,9-12,16H2,1-2H3,(H,30,36)(H,32,33)
InChIKeyOVMYKSKLUOJKLF-UHFFFAOYSA-N
XLogP3.88
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine
CID 57398025
4-[[8-(2,4-Difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexan-1-ol
CID 57401441
[trans-4-({1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-yl]piperidin-4-yl}oxy)cyclohexyl]acetic acid
CID 71077940
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine
CID 146450385
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine
CID 146450472
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluorophenyl)pyridin-2-amine
CID 163199977
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine
CID 163199978
2-[4-[1-[5-(4-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 155528366
2-[4-[1-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 155530653
9-[2-(3,5-difluorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 162659270
1H-benzimidazol-2-yl-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 455387
4-[[8-(2,4-Difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 57390951

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide (CID 123557891) is 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide is CNC(=O)CN(C)C1CCC(OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1.
What is the InChIKey of 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide?
The InChIKey is OVMYKSKLUOJKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O2/c1-30-26(36)16-34(2)18-4-6-19(7-5-18)37-20-9-11-35(12-10-20)25-8-3-17(15-31-25)27-32-23-13-21(28)22(29)14-24(23)33-27/h3,8,13-15,18-20H,4-7,9-12,16H2,1-2H3,(H,30,36)(H,32,33).
What are the key properties of 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide?
2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide has a molecular weight of 512.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 123557891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).