5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide

C53H57F3N10O8S2 — CID 168945822

IUPAC5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC#Cc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1
InChIInChI=1S/C53H57F3N10O8S2/c1-30-46(75-29-60-30)35-15-12-33(13-16-35)27-59-50(70)40-25-38(67)28-66(40)51(71)47(53(3,4)5)62-43(68)11-9-7-6-8-10-32-14-23-42(58-26-32)61-49-44(48(57)69)45(63-64-49)36-19-22-39(65-76(72,73)52(55)56)41(24-36)74-31(2)34-17-20-37(54)21-18-34/h12-24,26,29,31,38,40,47,52,65,67H,6-7,9,11,25,27-28H2,1-5H3,(H2,57,69)(H,59,70)(H,62,68)(H2,58,61,63,64)/t31-,38+,40-,47+/m0/s1
InChIKeySGWXYMXOFRIQJZ-RTEPWYPMSA-N
MW1083.23 g/mol
LogP7.71
Rot. Bonds20

About 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide

5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 168945822) has the molecular formula C53H57F3N10O8S2 and a molecular weight of 1083.23 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
PubChem CID168945822
Molecular FormulaC53H57F3N10O8S2
Molecular Weight1083.23 g/mol
Exact Mass1082.38
IUPAC Name5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC#Cc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1
InChIInChI=1S/C53H57F3N10O8S2/c1-30-46(75-29-60-30)35-15-12-33(13-16-35)27-59-50(70)40-25-38(67)28-66(40)51(71)47(53(3,4)5)62-43(68)11-9-7-6-8-10-32-14-23-42(58-26-32)61-49-44(48(57)69)45(63-64-49)36-19-22-39(65-76(72,73)52(55)56)41(24-36)74-31(2)34-17-20-37(54)21-18-34/h12-24,26,29,31,38,40,47,52,65,67H,6-7,9,11,25,27-28H2,1-5H3,(H2,57,69)(H,59,70)(H,62,68)(H2,58,61,63,64)/t31-,38+,40-,47+/m0/s1
InChIKeySGWXYMXOFRIQJZ-RTEPWYPMSA-N
XLogP7.71
TPSA263.72 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.23
LogP ≤ 57.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide (CID 168945822) is 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC#Cc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1.
What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The InChIKey is SGWXYMXOFRIQJZ-RTEPWYPMSA-N. The full InChI is InChI=1S/C53H57F3N10O8S2/c1-30-46(75-29-60-30)35-15-12-33(13-16-35)27-59-50(70)40-25-38(67)28-66(40)51(71)47(53(3,4)5)62-43(68)11-9-7-6-8-10-32-14-23-42(58-26-32)61-49-44(48(57)69)45(63-64-49)36-19-22-39(65-76(72,73)52(55)56)41(24-36)74-31(2)34-17-20-37(54)21-18-34/h12-24,26,29,31,38,40,47,52,65,67H,6-7,9,11,25,27-28H2,1-5H3,(H2,57,69)(H,59,70)(H,62,68)(H2,58,61,63,64)/t31-,38+,40-,47+/m0/s1.
What are the key properties of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 1083.23 g/mol, XLogP of 7.71, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxohept-1-ynyl]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168945822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).