(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine

C46H43FN14O2 — CID 139569424

IUPAC(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine
SMILESCc1cccc(-c2nc(CNC3CCCC[C@H]3F)[nH]c2-c2cc3ncnn3cc2-c2ccc(-c3nc(CNCc4ccc5c(c4)OCO5)[nH]c3-c3ccc4ncnn4c3)nc2C)n1
InChIInChI=1S/C46H43FN14O2/c1-26-6-5-9-35(54-26)46-44(57-40(59-46)20-49-34-8-4-3-7-33(34)47)31-17-42-51-24-53-61(42)22-32(31)30-12-13-36(55-27(30)2)45-43(29-11-15-41-50-23-52-60(41)21-29)56-39(58-45)19-48-18-28-10-14-37-38(16-28)63-25-62-37/h5-6,9-17,21-24,33-34,48-49H,3-4,7-8,18-20,25H2,1-2H3,(H,56,58)(H,57,59)/t33-,34?/m1/s1
InChIKeyNBXSTCGWRLFTDB-BONSOQDYSA-N
MW842.94 g/mol
LogP7.35
Rot. Bonds12

About (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine

(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine (PubChem CID 139569424) has the molecular formula C46H43FN14O2 and a molecular weight of 842.94 g/mol. Its IUPAC name is (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine.

Molecular Properties

Compound Name(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine
PubChem CID139569424
Molecular FormulaC46H43FN14O2
Molecular Weight842.94 g/mol
Exact Mass842.37
IUPAC Name(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine
SMILESCc1cccc(-c2nc(CNC3CCCC[C@H]3F)[nH]c2-c2cc3ncnn3cc2-c2ccc(-c3nc(CNCc4ccc5c(c4)OCO5)[nH]c3-c3ccc4ncnn4c3)nc2C)n1
InChIInChI=1S/C46H43FN14O2/c1-26-6-5-9-35(54-26)46-44(57-40(59-46)20-49-34-8-4-3-7-33(34)47)31-17-42-51-24-53-61(42)22-32(31)30-12-13-36(55-27(30)2)45-43(29-11-15-41-50-23-52-60(41)21-29)56-39(58-45)19-48-18-28-10-14-37-38(16-28)63-25-62-37/h5-6,9-17,21-24,33-34,48-49H,3-4,7-8,18-20,25H2,1-2H3,(H,56,58)(H,57,59)/t33-,34?/m1/s1
InChIKeyNBXSTCGWRLFTDB-BONSOQDYSA-N
XLogP7.35
TPSA186.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.94
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine?
The IUPAC name of (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine (CID 139569424) is (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine.
What is the SMILES notation for (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine?
The canonical SMILES for (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine is Cc1cccc(-c2nc(CNC3CCCC[C@H]3F)[nH]c2-c2cc3ncnn3cc2-c2ccc(-c3nc(CNCc4ccc5c(c4)OCO5)[nH]c3-c3ccc4ncnn4c3)nc2C)n1.
What is the InChIKey of (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine?
The InChIKey is NBXSTCGWRLFTDB-BONSOQDYSA-N. The full InChI is InChI=1S/C46H43FN14O2/c1-26-6-5-9-35(54-26)46-44(57-40(59-46)20-49-34-8-4-3-7-33(34)47)31-17-42-51-24-53-61(42)22-32(31)30-12-13-36(55-27(30)2)45-43(29-11-15-41-50-23-52-60(41)21-29)56-39(58-45)19-48-18-28-10-14-37-38(16-28)63-25-62-37/h5-6,9-17,21-24,33-34,48-49H,3-4,7-8,18-20,25H2,1-2H3,(H,56,58)(H,57,59)/t33-,34?/m1/s1.
What are the key properties of (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine?
(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine has a molecular weight of 842.94 g/mol, XLogP of 7.35, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine is sourced from PubChem (CID 139569424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).