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

C26H28F3N7O2 — CID 77419911

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

3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 77419911) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 77419911
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: CC(C)NC(=O)c1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCCC(N)C3)c(N)cc2F)c1F
• InChI: InChI=1S/C26H28F3N7O2/c1-13(2)33-25(37)15-5-6-16(27)21(22(15)29)23-17(28)10-18(31)24(35-23)26(38)34-19-11-32-8-7-20(19)36-9-3-4-14(30)12-36/h5-8,10-11,13-14H,3-4,9,12,30-31H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: YJWIGBGQKJBPAF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 139.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.46
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]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 77419911) is 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for 3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide is CC(C)NC(=O)c1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCCC(N)C3)c(N)cc2F)c1F.

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

The InChIKey is YJWIGBGQKJBPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-13(2)33-25(37)15-5-6-16(27)21(22(15)29)23-17(28)10-18(31)24(35-23)26(38)34-19-11-32-8-7-20(19)36-9-3-4-14(30)12-36/h5-8,10-11,13-14H,3-4,9,12,30-31H2,1-2H3,(H,33,37)(H,34,38).

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

3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 3.46, 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]-6-[2,6-difluoro-3-(propan-2-ylcarbamoyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 77419911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).