3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide

C28H25Cl2F2N5O — CID 140837202

IUPAC3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NCCF)CC4)c3c2)c1
InChIInChI=1S/C28H25Cl2F2N5O/c29-20-10-18(11-21(30)15-20)26-27(37-7-3-23(4-8-37)34-6-5-31)24-14-16(1-2-25(24)35-36-26)17-9-19(28(33)38)13-22(32)12-17/h1-2,9-15,23,34H,3-8H2,(H2,33,38)
InChIKeyNJKJDEGQPULFPH-UHFFFAOYSA-N
MW556.44 g/mol
LogP6.04
Rot. Bonds7

About 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide

3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 140837202) has the molecular formula C28H25Cl2F2N5O and a molecular weight of 556.44 g/mol. Its IUPAC name is 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
PubChem CID140837202
Molecular FormulaC28H25Cl2F2N5O
Molecular Weight556.44 g/mol
Exact Mass555.14
IUPAC Name3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NCCF)CC4)c3c2)c1
InChIInChI=1S/C28H25Cl2F2N5O/c29-20-10-18(11-21(30)15-20)26-27(37-7-3-23(4-8-37)34-6-5-31)24-14-16(1-2-25(24)35-36-26)17-9-19(28(33)38)13-22(32)12-17/h1-2,9-15,23,34H,3-8H2,(H2,33,38)
InChIKeyNJKJDEGQPULFPH-UHFFFAOYSA-N
XLogP6.04
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-Aminopiperidin-1-yl)-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 134168288
3-[7-Chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 134168289
3-[3-(3,5-Dichlorophenyl)-4-[4-(oxetan-3-ylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
CID 134168290
3-[4-[3-(Aminomethyl)azetidin-1-yl]-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 134255286
US11608347, Example 60-B
CID 138740559
US11608347, Example 60-A
CID 138740600
3-[4-(4-Aminopiperidin-1-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140836892
3-[4-(4-Aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)cinnolin-3-yl]-5-fluorobenzamide
CID 140837046
3-[3-(3,5-Dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
CID 140837047
3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140837049
3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140837074
3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140837114

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide (CID 140837202) is 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide is NC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NCCF)CC4)c3c2)c1.
What is the InChIKey of 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is NJKJDEGQPULFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F2N5O/c29-20-10-18(11-21(30)15-20)26-27(37-7-3-23(4-8-37)34-6-5-31)24-14-16(1-2-25(24)35-36-26)17-9-19(28(33)38)13-22(32)12-17/h1-2,9-15,23,34H,3-8H2,(H2,33,38).
What are the key properties of 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 556.44 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 140837202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).