N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide

About N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide (PubChem CID 176599521) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide
PubChem CID	176599521
Molecular Formula	C28H25F2N3O2
Molecular Weight	473.52 g/mol
Exact Mass	473.19
IUPAC Name	N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide
SMILES	Cc1cc(C#CC2[C@H]3CN(C)C[C@@H]23)cc(C(=O)NC(c2ccc(F)cc2)c2cc(F)ccc2O)n1
InChI	InChI=1S/C28H25F2N3O2/c1-16-11-17(3-9-21-23-14-33(2)15-24(21)23)12-25(31-16)28(35)32-27(18-4-6-19(29)7-5-18)22-13-20(30)8-10-26(22)34/h4-8,10-13,21,23-24,27,34H,14-15H2,1-2H3,(H,32,35)/t21?,23-,24+,27?
InChIKey	NNGMYKSGJNKGMW-JFOMRNMGSA-N
XLogP	4.05
TPSA	65.46 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide?

The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide (CID 176599521) is N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide is Cc1cc(C#CC2[C@H]3CN(C)C[C@@H]23)cc(C(=O)NC(c2ccc(F)cc2)c2cc(F)ccc2O)n1.

What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide?

The InChIKey is NNGMYKSGJNKGMW-JFOMRNMGSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c1-16-11-17(3-9-21-23-14-33(2)15-24(21)23)12-25(31-16)28(35)32-27(18-4-6-19(29)7-5-18)22-13-20(30)8-10-26(22)34/h4-8,10-13,21,23-24,27,34H,14-15H2,1-2H3,(H,32,35)/t21?,23-,24+,27?.

What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide?

N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 176599521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).