5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide

C20H18ClF2N7O3 — CID 139577567

About 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide

5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 139577567) has the molecular formula C20H18ClF2N7O3 and a molecular weight of 477.86 g/mol. Its IUPAC name is 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 139577567
• Molecular Formula: C20H18ClF2N7O3
• Molecular Weight: 477.86 g/mol
• Exact Mass: 477.11
• IUPAC Name: 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: Nc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CCC(O)C2)nn1
• InChI: InChI=1S/C20H18ClF2N7O3/c21-20(22,23)33-14-3-1-12(2-4-14)27-18(32)11-7-15(16-9-26-19(24)29-28-16)17(25-8-11)30-6-5-13(31)10-30/h1-4,7-9,13,31H,5-6,10H2,(H,27,32)(H2,24,26,29)
• InChIKey: LAWLLWZIMUVFDS-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.86
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide (CID 139577567) is 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide is Nc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CCC(O)C2)nn1.

What is the InChIKey of 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is LAWLLWZIMUVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N7O3/c21-20(22,23)33-14-3-1-12(2-4-14)27-18(32)11-7-15(16-9-26-19(24)29-28-16)17(25-8-11)30-6-5-13(31)10-30/h1-4,7-9,13,31H,5-6,10H2,(H,27,32)(H2,24,26,29).

What are the key properties of 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide?

5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 477.86 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139577567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).