1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C27H29F3N8O — CID 137479140

IUPAC1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1
InChIInChI=1S/C27H29F3N8O/c1-36(2)24-15-20(6-8-32-24)19-3-4-21-22(14-19)34-26(33-21)35-23-13-18(5-7-31-23)17-37-9-11-38(12-10-37)25(39)16-27(28,29)30/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,31,33,34,35)
InChIKeyAKBNGGYXMZTHEB-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.43
Rot. Bonds7

About 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 137479140) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID137479140
Molecular FormulaC27H29F3N8O
Molecular Weight538.58 g/mol
Exact Mass538.24
IUPAC Name1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1
InChIInChI=1S/C27H29F3N8O/c1-36(2)24-15-20(6-8-32-24)19-3-4-21-22(14-19)34-26(33-21)35-23-13-18(5-7-31-23)17-37-9-11-38(12-10-37)25(39)16-27(28,29)30/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,31,33,34,35)
InChIKeyAKBNGGYXMZTHEB-UHFFFAOYSA-N
XLogP4.43
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 137479140) is 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1.
What is the InChIKey of 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is AKBNGGYXMZTHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-36(2)24-15-20(6-8-32-24)19-3-4-21-22(14-19)34-26(33-21)35-23-13-18(5-7-31-23)17-37-9-11-38(12-10-37)25(39)16-27(28,29)30/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,31,33,34,35).
What are the key properties of 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 538.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[6-[2-(dimethylamino)-4-pyridinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 137479140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).