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

C25H27F3N6O2 — CID 71063728

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

3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 71063728) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 71063728
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
• SMILES: CC(C)Oc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC(N)CC3)c(N)cc2F)c1F
• InChI: InChI=1S/C25H27F3N6O2/c1-13(2)36-20-4-3-15(26)21(22(20)28)23-16(27)11-17(30)24(33-23)25(35)32-18-12-31-8-5-19(18)34-9-6-14(29)7-10-34/h3-5,8,11-14H,6-7,9-10,29-30H2,1-2H3,(H,32,35)
• InChIKey: FNLDMEOAYVRIEZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 119.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide (CID 71063728) is 3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide.

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

The canonical SMILES for 3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide is CC(C)Oc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC(N)CC3)c(N)cc2F)c1F.

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

The InChIKey is FNLDMEOAYVRIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-13(2)36-20-4-3-15(26)21(22(20)28)23-16(27)11-17(30)24(33-23)25(35)32-18-12-31-8-5-19(18)34-9-6-14(29)7-10-34/h3-5,8,11-14H,6-7,9-10,29-30H2,1-2H3,(H,32,35).

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

3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-(2,6-difluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 71063728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).