3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide

C29H27ClF3N5O — CID 134168289

IUPAC3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC(NCCF)CC2)c1
InChIInChI=1S/C29H27ClF3N5O/c1-16-8-18(12-20(32)9-16)27-28(38-6-2-22(3-7-38)35-5-4-31)24-14-23(25(30)15-26(24)36-37-27)17-10-19(29(34)39)13-21(33)11-17/h8-15,22,35H,2-7H2,1H3,(H2,34,39)
InChIKeyZGNBKACVBVCKDF-UHFFFAOYSA-N
MW554.02 g/mol
LogP5.83
Rot. Bonds7

About 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide

3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 134168289) has the molecular formula C29H27ClF3N5O and a molecular weight of 554.02 g/mol. Its IUPAC name is 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
PubChem CID134168289
Molecular FormulaC29H27ClF3N5O
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Name3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC(NCCF)CC2)c1
InChIInChI=1S/C29H27ClF3N5O/c1-16-8-18(12-20(32)9-16)27-28(38-6-2-22(3-7-38)35-5-4-31)24-14-23(25(30)15-26(24)36-37-27)17-10-19(29(34)39)13-21(33)11-17/h8-15,22,35H,2-7H2,1H3,(H2,34,39)
InChIKeyZGNBKACVBVCKDF-UHFFFAOYSA-N
XLogP5.83
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 55.83
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-[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
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
3-[4-(4-Aminopiperidin-1-yl)-7-chloro-3-(3,5-dimethylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140837118
3-[4-(4-Aminopiperidin-1-yl)-3-(3,5-dichlorophenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140837170
3-[4-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140837182

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (CID 134168289) is 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is Cc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC(NCCF)CC2)c1.
What is the InChIKey of 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is ZGNBKACVBVCKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O/c1-16-8-18(12-20(32)9-16)27-28(38-6-2-22(3-7-38)35-5-4-31)24-14-23(25(30)15-26(24)36-37-27)17-10-19(29(34)39)13-21(33)11-17/h8-15,22,35H,2-7H2,1H3,(H2,34,39).
What are the key properties of 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 554.02 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-4-[4-(2-fluoroethylamino)piperidin-1-yl]-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 134168289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).