N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C47H53ClF2N8O6S — CID 161208216

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 161208216) has the molecular formula C47H53ClF2N8O6S and a molecular weight of 931.51 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
• PubChem CID: 161208216
• Molecular Formula: C47H53ClF2N8O6S
• Molecular Weight: 931.51 g/mol
• Exact Mass: 930.35
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
• SMILES: C=C(NCc1ccc(-c2sccc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCO[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1)C(C)(C)C
• InChI: InChI=1S/C47H53ClF2N8O6S/c1-28-17-21-65-41(28)31-8-6-30(7-9-31)24-51-29(2)39-23-34(59)26-58(39)45(62)42(46(3,4)5)55-40(60)16-20-63-36-15-19-57(27-36)43-37(38-14-18-53-56-38)22-32(25-52-43)44(61)54-33-10-12-35(13-11-33)64-47(48,49)50/h6-14,17-18,21-22,25,34,36,39,42,51,59H,2,15-16,19-20,23-24,26-27H2,1,3-5H3,(H,53,56)(H,54,61)(H,55,60)/t34-,36+,39+,42-/m1/s1
• InChIKey: PZMUJWGTWRDMKW-IJUAMPHESA-N
• XLogP: 7.71
• TPSA: 174.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.51
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 161208216) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is C=C(NCc1ccc(-c2sccc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCO[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1)C(C)(C)C.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?

The InChIKey is PZMUJWGTWRDMKW-IJUAMPHESA-N. The full InChI is InChI=1S/C47H53ClF2N8O6S/c1-28-17-21-65-41(28)31-8-6-30(7-9-31)24-51-29(2)39-23-34(59)26-58(39)45(62)42(46(3,4)5)55-40(60)16-20-63-36-15-19-57(27-36)43-37(38-14-18-53-56-38)22-32(25-52-43)44(61)54-33-10-12-35(13-11-33)64-47(48,49)50/h6-14,17-18,21-22,25,34,36,39,42,51,59H,2,15-16,19-20,23-24,26-27H2,1,3-5H3,(H,53,56)(H,54,61)(H,55,60)/t34-,36+,39+,42-/m1/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 931.51 g/mol, XLogP of 7.71, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(3-methylthiophen-2-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 161208216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).