3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide

C26H29F2N7O2 — CID 77420790

About 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide

3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide (PubChem CID 77420790) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
• PubChem CID: 77420790
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
• SMILES: CC(C)NC(=O)c1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCCC(N)C3)c(N)cc2F)c1
• InChI: InChI=1S/C26H29F2N7O2/c1-14(2)32-25(36)15-5-6-18(27)17(10-15)23-19(28)11-20(30)24(34-23)26(37)33-21-12-31-8-7-22(21)35-9-3-4-16(29)13-35/h5-8,10-12,14,16H,3-4,9,13,29-30H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: WCABTFLZWBAMDE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 139.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide (CID 77420790) is 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide is CC(C)NC(=O)c1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCCC(N)C3)c(N)cc2F)c1.

What is the InChIKey of 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide?

The InChIKey is WCABTFLZWBAMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-14(2)32-25(36)15-5-6-18(27)17(10-15)23-19(28)11-20(30)24(34-23)26(37)33-21-12-31-8-7-22(21)35-9-3-4-16(29)13-35/h5-8,10-12,14,16H,3-4,9,13,29-30H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide?

3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 77420790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).