6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride

C35H46Cl2F2N4O5S — CID 158322557

About 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride

6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride (PubChem CID 158322557) has the molecular formula C35H46Cl2F2N4O5S and a molecular weight of 743.75 g/mol. Its IUPAC name is 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride
• PubChem CID: 158322557
• Molecular Formula: C35H46Cl2F2N4O5S
• Molecular Weight: 743.75 g/mol
• Exact Mass: 742.25
• IUPAC Name: 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride
• SMILES: CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)c1ccc(Cl)nc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl
• InChI: InChI=1S/C35H45ClF2N4O5S.ClH/c1-4-8-29(9-5-2)48(46,47)22-31(42-34(44)26-12-13-33(36)40-20-26)35(45)41-30(17-25-15-27(37)18-28(38)16-25)32(43)21-39-19-24-11-7-10-23(6-3)14-24;/h7,10-16,18,20,29-32,39,43H,4-6,8-9,17,19,21-22H2,1-3H3,(H,41,45)(H,42,44);1H/t30-,31-,32+;/m0./s1
• InChIKey: PRUXMWHUIRCVBN-JYXRUKSOSA-N
• XLogP: 5.36
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.75
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride?

The IUPAC name of 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride (CID 158322557) is 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride.

What is the SMILES notation for 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride?

The canonical SMILES for 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride is CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)c1ccc(Cl)nc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.Cl.

What is the InChIKey of 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride?

The InChIKey is PRUXMWHUIRCVBN-JYXRUKSOSA-N. The full InChI is InChI=1S/C35H45ClF2N4O5S.ClH/c1-4-8-29(9-5-2)48(46,47)22-31(42-34(44)26-12-13-33(36)40-20-26)35(45)41-30(17-25-15-27(37)18-28(38)16-25)32(43)21-39-19-24-11-7-10-23(6-3)14-24;/h7,10-16,18,20,29-32,39,43H,4-6,8-9,17,19,21-22H2,1-3H3,(H,41,45)(H,42,44);1H/t30-,31-,32+;/m0./s1.

What are the key properties of 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride?

6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 743.75 g/mol, XLogP of 5.36, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 158322557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).