3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide

C27H24ClF2N5O2 — CID 140837114

IUPAC3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CC[C@@H](N)[C@H](O)C2)c1
InChIInChI=1S/C27H24ClF2N5O2/c1-13-4-15(8-17(29)5-13)25-26(35-3-2-22(31)24(36)12-35)20-10-19(21(28)11-23(20)33-34-25)14-6-16(27(32)37)9-18(30)7-14/h4-11,22,24,36H,2-3,12,31H2,1H3,(H2,32,37)/t22-,24-/m1/s1
InChIKeyQDGGGHQHWKTAPK-ISKFKSNPSA-N
MW523.97 g/mol
LogP4.20
Rot. Bonds4

About 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide

3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 140837114) has the molecular formula C27H24ClF2N5O2 and a molecular weight of 523.97 g/mol. Its IUPAC name is 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
PubChem CID140837114
Molecular FormulaC27H24ClF2N5O2
Molecular Weight523.97 g/mol
Exact Mass523.16
IUPAC Name3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CC[C@@H](N)[C@H](O)C2)c1
InChIInChI=1S/C27H24ClF2N5O2/c1-13-4-15(8-17(29)5-13)25-26(35-3-2-22(31)24(36)12-35)20-10-19(21(28)11-23(20)33-34-25)14-6-16(27(32)37)9-18(30)7-14/h4-11,22,24,36H,2-3,12,31H2,1H3,(H2,32,37)/t22-,24-/m1/s1
InChIKeyQDGGGHQHWKTAPK-ISKFKSNPSA-N
XLogP4.20
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.97
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[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-(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
3-[3-(3,5-Dichlorophenyl)-4-[4-(2-fluoroethylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
CID 140837202
3-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 140837209
3-[4-[4-(Butylamino)piperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 134179816

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (CID 140837114) is 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is Cc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CC[C@@H](N)[C@H](O)C2)c1.
What is the InChIKey of 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is QDGGGHQHWKTAPK-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H24ClF2N5O2/c1-13-4-15(8-17(29)5-13)25-26(35-3-2-22(31)24(36)12-35)20-10-19(21(28)11-23(20)33-34-25)14-6-16(27(32)37)9-18(30)7-14/h4-11,22,24,36H,2-3,12,31H2,1H3,(H2,32,37)/t22-,24-/m1/s1.
What are the key properties of 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 523.97 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 140837114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).