2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide

C26H28ClF2N3O2 — CID 57451578

IUPAC2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)nc(Cl)c2)c1
InChIInChI=1S/C26H28ClF2N3O2/c1-3-17-5-4-6-18(8-17)14-30-15-24(33)23(11-19-9-21(28)13-22(29)10-19)32-26(34)20-7-16(2)31-25(27)12-20/h4-10,12-13,23-24,30,33H,3,11,14-15H2,1-2H3,(H,32,34)/t23-,24-/m0/s1
InChIKeyXYZPXDDWFXFMNX-ZEQRLZLVSA-N
MW487.98 g/mol
LogP4.38
Rot. Bonds10

About 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide

2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide (PubChem CID 57451578) has the molecular formula C26H28ClF2N3O2 and a molecular weight of 487.98 g/mol. Its IUPAC name is 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide
PubChem CID57451578
Molecular FormulaC26H28ClF2N3O2
Molecular Weight487.98 g/mol
Exact Mass487.18
IUPAC Name2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)nc(Cl)c2)c1
InChIInChI=1S/C26H28ClF2N3O2/c1-3-17-5-4-6-18(8-17)14-30-15-24(33)23(11-19-9-21(28)13-22(29)10-19)32-26(34)20-7-16(2)31-25(27)12-20/h4-10,12-13,23-24,30,33H,3,11,14-15H2,1-2H3,(H,32,34)/t23-,24-/m0/s1
InChIKeyXYZPXDDWFXFMNX-ZEQRLZLVSA-N
XLogP4.38
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide (CID 57451578) is 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)nc(Cl)c2)c1.
What is the InChIKey of 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide?
The InChIKey is XYZPXDDWFXFMNX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H28ClF2N3O2/c1-3-17-5-4-6-18(8-17)14-30-15-24(33)23(11-19-9-21(28)13-22(29)10-19)32-26(34)20-7-16(2)31-25(27)12-20/h4-10,12-13,23-24,30,33H,3,11,14-15H2,1-2H3,(H,32,34)/t23-,24-/m0/s1.
What are the key properties of 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide?
2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide has a molecular weight of 487.98 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 57451578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).