3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide

C28H34FN5O3 — CID 145468685

IUPAC3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide
SMILESC=C/C=C(C(=C/C)\NC(=O)c1nc(-c2cc(C(=O)NC(C)C)ccc2F)ccc1N)/N1CCC[C@H](O)C1
InChIInChI=1S/C28H34FN5O3/c1-5-8-25(34-14-7-9-19(35)16-34)23(6-2)33-28(37)26-22(30)12-13-24(32-26)20-15-18(10-11-21(20)29)27(36)31-17(3)4/h5-6,8,10-13,15,17,19,35H,1,7,9,14,16,30H2,2-4H3,(H,31,36)(H,33,37)/b23-6+,25-8+/t19-/m0/s1
InChIKeyHQJFWBNKHVGZGY-RFLOICINSA-N
MW507.61 g/mol
LogP3.77
Rot. Bonds8

About 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide

3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide (PubChem CID 145468685) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide
PubChem CID145468685
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide
SMILESC=C/C=C(C(=C/C)\NC(=O)c1nc(-c2cc(C(=O)NC(C)C)ccc2F)ccc1N)/N1CCC[C@H](O)C1
InChIInChI=1S/C28H34FN5O3/c1-5-8-25(34-14-7-9-19(35)16-34)23(6-2)33-28(37)26-22(30)12-13-24(32-26)20-15-18(10-11-21(20)29)27(36)31-17(3)4/h5-6,8,10-13,15,17,19,35H,1,7,9,14,16,30H2,2-4H3,(H,31,36)(H,33,37)/b23-6+,25-8+/t19-/m0/s1
InChIKeyHQJFWBNKHVGZGY-RFLOICINSA-N
XLogP3.77
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide (CID 145468685) is 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide is C=C/C=C(C(=C/C)\NC(=O)c1nc(-c2cc(C(=O)NC(C)C)ccc2F)ccc1N)/N1CCC[C@H](O)C1.
What is the InChIKey of 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide?
The InChIKey is HQJFWBNKHVGZGY-RFLOICINSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-5-8-25(34-14-7-9-19(35)16-34)23(6-2)33-28(37)26-22(30)12-13-24(32-26)20-15-18(10-11-21(20)29)27(36)31-17(3)4/h5-6,8,10-13,15,17,19,35H,1,7,9,14,16,30H2,2-4H3,(H,31,36)(H,33,37)/b23-6+,25-8+/t19-/m0/s1.
What are the key properties of 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide?
3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-N-[(2E,4E)-4-[(3S)-3-hydroxypiperidin-1-yl]hepta-2,4,6-trien-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 145468685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).