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

C28H26ClF2N5O2 — CID 140837049

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

3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 140837049) has the molecular formula C28H26ClF2N5O2 and a molecular weight of 538.00 g/mol. Its IUPAC name is 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
• PubChem CID: 140837049
• Molecular Formula: C28H26ClF2N5O2
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.17
• IUPAC Name: 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
• SMILES: CO[C@@H]1CN(c2c(-c3cc(C)cc(F)c3)nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc23)CC[C@H]1N
• InChI: InChI=1S/C28H26ClF2N5O2/c1-14-5-16(9-18(30)6-14)26-27(36-4-3-23(32)25(13-36)38-2)21-11-20(22(29)12-24(21)34-35-26)15-7-17(28(33)37)10-19(31)8-15/h5-12,23,25H,3-4,13,32H2,1-2H3,(H2,33,37)/t23-,25-/m1/s1
• InChIKey: FNWZCOVESZYGGO-ILBGXUMGSA-N
• XLogP: 4.86
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-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-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (CID 140837049) is 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-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-methoxypiperidin-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-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is CO[C@@H]1CN(c2c(-c3cc(C)cc(F)c3)nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc23)CC[C@H]1N.

What is the InChIKey of 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?

The InChIKey is FNWZCOVESZYGGO-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H26ClF2N5O2/c1-14-5-16(9-18(30)6-14)26-27(36-4-3-23(32)25(13-36)38-2)21-11-20(22(29)12-24(21)34-35-26)15-7-17(28(33)37)10-19(31)8-15/h5-12,23,25H,3-4,13,32H2,1-2H3,(H2,33,37)/t23-,25-/m1/s1.

What are the key properties of 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?

3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 538.00 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 140837049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).