3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide

C25H20Cl2FN5O — CID 134255286

IUPAC3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESNCC1CN(c2c(-c3cc(Cl)cc(Cl)c3)nnc3ccc(-c4cc(F)cc(C(N)=O)c4)cc23)C1
InChIInChI=1S/C25H20Cl2FN5O/c26-18-4-16(5-19(27)9-18)23-24(33-11-13(10-29)12-33)21-8-14(1-2-22(21)31-32-23)15-3-17(25(30)34)7-20(28)6-15/h1-9,13H,10-12,29H2,(H2,30,34)
InChIKeyGQBRVTNMHNFYKM-UHFFFAOYSA-N
MW496.37 g/mol
LogP4.90
Rot. Bonds5

About 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide

3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 134255286) has the molecular formula C25H20Cl2FN5O and a molecular weight of 496.37 g/mol. Its IUPAC name is 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide
PubChem CID134255286
Molecular FormulaC25H20Cl2FN5O
Molecular Weight496.37 g/mol
Exact Mass495.10
IUPAC Name3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESNCC1CN(c2c(-c3cc(Cl)cc(Cl)c3)nnc3ccc(-c4cc(F)cc(C(N)=O)c4)cc23)C1
InChIInChI=1S/C25H20Cl2FN5O/c26-18-4-16(5-19(27)9-18)23-24(33-11-13(10-29)12-33)21-8-14(1-2-22(21)31-32-23)15-3-17(25(30)34)7-20(28)6-15/h1-9,13H,10-12,29H2,(H2,30,34)
InChIKeyGQBRVTNMHNFYKM-UHFFFAOYSA-N
XLogP4.90
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide (CID 134255286) is 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide is NCC1CN(c2c(-c3cc(Cl)cc(Cl)c3)nnc3ccc(-c4cc(F)cc(C(N)=O)c4)cc23)C1.
What is the InChIKey of 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is GQBRVTNMHNFYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O/c26-18-4-16(5-19(27)9-18)23-24(33-11-13(10-29)12-33)21-8-14(1-2-22(21)31-32-23)15-3-17(25(30)34)7-20(28)6-15/h1-9,13H,10-12,29H2,(H2,30,34).
What are the key properties of 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide?
3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 496.37 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 134255286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).