N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine

C31H39ClFN7 — CID 166167973

About N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine

N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine (PubChem CID 166167973) has the molecular formula C31H39ClFN7 and a molecular weight of 564.15 g/mol. Its IUPAC name is N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine
• PubChem CID: 166167973
• Molecular Formula: C31H39ClFN7
• Molecular Weight: 564.15 g/mol
• Exact Mass: 563.29
• IUPAC Name: N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine
• SMILES: CCCCN(CCNC)c1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C31H39ClFN7/c1-4-5-11-40(14-10-35-3)31-28(30-37-26-7-6-22(32)18-27(26)38-30)29(39-12-8-24(34)9-13-39)25(19-36-31)21-15-20(2)16-23(33)17-21/h6-7,15-19,24,35H,4-5,8-14,34H2,1-3H3,(H,37,38)
• InChIKey: CTBHLGYCXFVXFS-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 86.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.15
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine?

The IUPAC name of N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine (CID 166167973) is N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine is CCCCN(CCNC)c1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine?

The InChIKey is CTBHLGYCXFVXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN7/c1-4-5-11-40(14-10-35-3)31-28(30-37-26-7-6-22(32)18-27(26)38-30)29(39-12-8-24(34)9-13-39)25(19-36-31)21-15-20(2)16-23(33)17-21/h6-7,15-19,24,35H,4-5,8-14,34H2,1-3H3,(H,37,38).

What are the key properties of N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine?

N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine has a molecular weight of 564.15 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 166167973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).