3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide

C28H27ClFN5O — CID 140837118

IUPAC3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(C)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C28H27ClFN5O/c1-15-7-16(2)9-18(8-15)26-27(35-5-3-21(31)4-6-35)23-13-22(24(29)14-25(23)33-34-26)17-10-19(28(32)36)12-20(30)11-17/h7-14,21H,3-6,31H2,1-2H3,(H2,32,36)
InChIKeyPJUFPGMBNQIKRC-UHFFFAOYSA-N
MW504.01 g/mol
LogP5.40
Rot. Bonds4

About 3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide

3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 140837118) has the molecular formula C28H27ClFN5O and a molecular weight of 504.01 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide
PubChem CID140837118
Molecular FormulaC28H27ClFN5O
Molecular Weight504.01 g/mol
Exact Mass503.19
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(C)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C28H27ClFN5O/c1-15-7-16(2)9-18(8-15)26-27(35-5-3-21(31)4-6-35)23-13-22(24(29)14-25(23)33-34-26)17-10-19(28(32)36)12-20(30)11-17/h7-14,21H,3-6,31H2,1-2H3,(H2,32,36)
InChIKeyPJUFPGMBNQIKRC-UHFFFAOYSA-N
XLogP5.40
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 55.40
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)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide (CID 140837118) is 3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide is Cc1cc(C)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is PJUFPGMBNQIKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O/c1-15-7-16(2)9-18(8-15)26-27(35-5-3-21(31)4-6-35)23-13-22(24(29)14-25(23)33-34-26)17-10-19(28(32)36)12-20(30)11-17/h7-14,21H,3-6,31H2,1-2H3,(H2,32,36).
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 504.01 g/mol, XLogP of 5.40, 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)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 140837118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).