4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole

C30H34F2N6 — CID 157486000

IUPAC4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
SMILESCc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@]6(C)CCCC[C@@H]56)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C30H34F2N6/c1-18(2)38-19(3)36-29-24(31)9-21(10-26(29)38)23-11-22(33-15-25(23)32)12-28-34-13-20(14-35-28)16-37-17-30(4)8-6-5-7-27(30)37/h9-11,13-15,18,27H,5-8,12,16-17H2,1-4H3/t27-,30-/m1/s1
InChIKeyBWSIQYMKZJNZEQ-POURPWNDSA-N
MW516.64 g/mol
LogP6.41
Rot. Bonds6

About 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole

4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole (PubChem CID 157486000) has the molecular formula C30H34F2N6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
PubChem CID157486000
Molecular FormulaC30H34F2N6
Molecular Weight516.64 g/mol
Exact Mass516.28
IUPAC Name4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
SMILESCc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@]6(C)CCCC[C@@H]56)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C30H34F2N6/c1-18(2)38-19(3)36-29-24(31)9-21(10-26(29)38)23-11-22(33-15-25(23)32)12-28-34-13-20(14-35-28)16-37-17-30(4)8-6-5-7-27(30)37/h9-11,13-15,18,27H,5-8,12,16-17H2,1-4H3/t27-,30-/m1/s1
InChIKeyBWSIQYMKZJNZEQ-POURPWNDSA-N
XLogP6.41
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
CID 149037021
tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
CID 160525227
6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
CID 135162569
4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
CID 148736601
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-methylpyridin-2-amine
CID 135162251
6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate
CID 160885670
5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
CID 122668521
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine
CID 163984482
ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
CID 144878173
N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
CID 142733294
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]methyl]pyrimidin-2-amine
CID 118221046
tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 163432913

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?
The IUPAC name of 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole (CID 157486000) is 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?
The canonical SMILES for 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole is Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@]6(C)CCCC[C@@H]56)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?
The InChIKey is BWSIQYMKZJNZEQ-POURPWNDSA-N. The full InChI is InChI=1S/C30H34F2N6/c1-18(2)38-19(3)36-29-24(31)9-21(10-26(29)38)23-11-22(33-15-25(23)32)12-28-34-13-20(14-35-28)16-37-17-30(4)8-6-5-7-27(30)37/h9-11,13-15,18,27H,5-8,12,16-17H2,1-4H3/t27-,30-/m1/s1.
What are the key properties of 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole?
4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole has a molecular weight of 516.64 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 157486000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).