3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide

C27H25F2N5O — CID 140837046

IUPAC3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide
SMILESCc1cc(F)cc(-c2ccc3nnc(-c4cc(F)cc(C(N)=O)c4)c(N4CCC(N)CC4)c3c2)c1
InChIInChI=1S/C27H25F2N5O/c1-15-8-17(11-20(28)9-15)16-2-3-24-23(14-16)26(34-6-4-22(30)5-7-34)25(33-32-24)18-10-19(27(31)35)13-21(29)12-18/h2-3,8-14,22H,4-7,30H2,1H3,(H2,31,35)
InChIKeyYCXIGIIQWRCOCC-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.58
Rot. Bonds4

About 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide

3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide (PubChem CID 140837046) has the molecular formula C27H25F2N5O and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide
PubChem CID140837046
Molecular FormulaC27H25F2N5O
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide
SMILESCc1cc(F)cc(-c2ccc3nnc(-c4cc(F)cc(C(N)=O)c4)c(N4CCC(N)CC4)c3c2)c1
InChIInChI=1S/C27H25F2N5O/c1-15-8-17(11-20(28)9-15)16-2-3-24-23(14-16)26(34-6-4-22(30)5-7-34)25(33-32-24)18-10-19(27(31)35)13-21(29)12-18/h2-3,8-14,22H,4-7,30H2,1H3,(H2,31,35)
InChIKeyYCXIGIIQWRCOCC-UHFFFAOYSA-N
XLogP4.58
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide (CID 140837046) is 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide is Cc1cc(F)cc(-c2ccc3nnc(-c4cc(F)cc(C(N)=O)c4)c(N4CCC(N)CC4)c3c2)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide?
The InChIKey is YCXIGIIQWRCOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O/c1-15-8-17(11-20(28)9-15)16-2-3-24-23(14-16)26(34-6-4-22(30)5-7-34)25(33-32-24)18-10-19(27(31)35)13-21(29)12-18/h2-3,8-14,22H,4-7,30H2,1H3,(H2,31,35).
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide?
3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide has a molecular weight of 473.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide is sourced from PubChem (CID 140837046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).