methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate

C27H27F2N5O3 — CID 146450383

IUPACmethyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2c(OC)cc(F)cc2[nH]1
InChIInChI=1S/C27H27F2N5O3/c1-14-8-15(10-16(28)9-14)19-13-31-24(27(35)37-3)22(25(19)34-6-4-18(30)5-7-34)26-32-20-11-17(29)12-21(36-2)23(20)33-26/h8-13,18H,4-7,30H2,1-3H3,(H,32,33)
InChIKeyXPRFCBRXEPLAPJ-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.60
Rot. Bonds5

About methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate

methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate (PubChem CID 146450383) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate
PubChem CID146450383
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Namemethyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2c(OC)cc(F)cc2[nH]1
InChIInChI=1S/C27H27F2N5O3/c1-14-8-15(10-16(28)9-14)19-13-31-24(27(35)37-3)22(25(19)34-6-4-18(30)5-7-34)26-32-20-11-17(29)12-21(36-2)23(20)33-26/h8-13,18H,4-7,30H2,1-3H3,(H,32,33)
InChIKeyXPRFCBRXEPLAPJ-UHFFFAOYSA-N
XLogP4.60
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate (CID 146450383) is methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate is COC(=O)c1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2c(OC)cc(F)cc2[nH]1.
What is the InChIKey of methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate?
The InChIKey is XPRFCBRXEPLAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-14-8-15(10-16(28)9-14)19-13-31-24(27(35)37-3)22(25(19)34-6-4-18(30)5-7-34)26-32-20-11-17(29)12-21(36-2)23(20)33-26/h8-13,18H,4-7,30H2,1-3H3,(H,32,33).
What are the key properties of methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate?
methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 146450383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).