2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide

C23H22F2N4O3 — CID 156646534

IUPAC2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)N(C)C)c1
InChIInChI=1S/C23H22F2N4O3/c1-12-6-17(28-22(31)20(30)13-7-15(24)10-16(25)8-13)4-5-18(12)14-9-19(21(26)27-11-14)23(32)29(2)3/h4-11,20,30H,1-3H3,(H2,26,27)(H,28,31)/t20-/m1/s1
InChIKeyFQUUOXSYZPUEQY-HXUWFJFHSA-N
MW440.45 g/mol
LogP3.29
Rot. Bonds5

About 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide

2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 156646534) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID156646534
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)N(C)C)c1
InChIInChI=1S/C23H22F2N4O3/c1-12-6-17(28-22(31)20(30)13-7-15(24)10-16(25)8-13)4-5-18(12)14-9-19(21(26)27-11-14)23(32)29(2)3/h4-11,20,30H,1-3H3,(H2,26,27)(H,28,31)/t20-/m1/s1
InChIKeyFQUUOXSYZPUEQY-HXUWFJFHSA-N
XLogP3.29
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide (CID 156646534) is 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide is Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)N(C)C)c1.
What is the InChIKey of 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is FQUUOXSYZPUEQY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-12-6-17(28-22(31)20(30)13-7-15(24)10-16(25)8-13)4-5-18(12)14-9-19(21(26)27-11-14)23(32)29(2)3/h4-11,20,30H,1-3H3,(H2,26,27)(H,28,31)/t20-/m1/s1.
What are the key properties of 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide?
2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 156646534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).