3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide

C26H27F3N6O3 — CID 70654551

About 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide

3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654551) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 70654551
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4COC4)cc3F)c(F)cc2N)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C26H27F3N6O3/c1-12-8-35(9-19(31)25(12)36)21-2-3-32-7-20(21)33-26(37)24-18(30)6-17(29)23(34-24)22-15(27)4-13(5-16(22)28)14-10-38-11-14/h2-7,12,14,19,25,36H,8-11,30-31H2,1H3,(H,33,37)/t12-,19+,25+/m0/s1
• InChIKey: BVNCLDUAFIFUNT-JIFHLAHLSA-N
• XLogP: 2.65
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 70654551) is 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4COC4)cc3F)c(F)cc2N)C[C@@H](N)[C@@H]1O.

What is the InChIKey of 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is BVNCLDUAFIFUNT-JIFHLAHLSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-12-8-35(9-19(31)25(12)36)21-2-3-32-7-20(21)33-26(37)24-18(30)6-17(29)23(34-24)22-15(27)4-13(5-16(22)28)14-10-38-11-14/h2-7,12,14,19,25,36H,8-11,30-31H2,1H3,(H,33,37)/t12-,19+,25+/m0/s1.

What are the key properties of 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide?

3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).