4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one

C24H27F3N6O2 — CID 177145998

IUPAC4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(F)c(F)c(CN[C@@H]3[C@H](O)C[C@@H](NCc4cccn5ccnc45)C[C@@H]3F)cc21
InChIInChI=1S/C24H27F3N6O2/c1-31-17-8-14(19(26)20(27)22(17)32(2)24(31)35)12-30-21-16(25)9-15(10-18(21)34)29-11-13-4-3-6-33-7-5-28-23(13)33/h3-8,15-16,18,21,29-30,34H,9-12H2,1-2H3/t15-,16-,18+,21-/m0/s1
InChIKeyZFMDIDMRAXTZMB-OAZVVGOESA-N
MW488.51 g/mol
LogP1.91
Rot. Bonds6

About 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one

4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 177145998) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID177145998
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(F)c(F)c(CN[C@@H]3[C@H](O)C[C@@H](NCc4cccn5ccnc45)C[C@@H]3F)cc21
InChIInChI=1S/C24H27F3N6O2/c1-31-17-8-14(19(26)20(27)22(17)32(2)24(31)35)12-30-21-16(25)9-15(10-18(21)34)29-11-13-4-3-6-33-7-5-28-23(13)33/h3-8,15-16,18,21,29-30,34H,9-12H2,1-2H3/t15-,16-,18+,21-/m0/s1
InChIKeyZFMDIDMRAXTZMB-OAZVVGOESA-N
XLogP1.91
TPSA88.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 177145998) is 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2c(F)c(F)c(CN[C@@H]3[C@H](O)C[C@@H](NCc4cccn5ccnc45)C[C@@H]3F)cc21.
What is the InChIKey of 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is ZFMDIDMRAXTZMB-OAZVVGOESA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-31-17-8-14(19(26)20(27)22(17)32(2)24(31)35)12-30-21-16(25)9-15(10-18(21)34)29-11-13-4-3-6-33-7-5-28-23(13)33/h3-8,15-16,18,21,29-30,34H,9-12H2,1-2H3/t15-,16-,18+,21-/m0/s1.
What are the key properties of 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one?
4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 488.51 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-6-[[[(1R,2S,4R,6R)-2-fluoro-6-hydroxy-4-(imidazo[1,2-a]pyridin-8-ylmethylamino)cyclohexyl]amino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177145998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).