5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide

C50H55F3N10O9S2 — CID 168945763

IUPAC5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(OCc5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1
InChIInChI=1S/C50H55F3N10O9S2/c1-28-43(73-27-57-28)31-12-8-29(9-13-31)23-56-47(67)37-22-34(64)25-63(37)48(68)44(50(2,3)4)59-40(65)7-5-6-20-71-35-17-19-39(55-24-35)58-46-41(45(54)66)42(60-61-46)32-14-18-36(62-74(69,70)49(52)53)38(21-32)72-26-30-10-15-33(51)16-11-30/h8-19,21,24,27,34,37,44,49,62,64H,5-7,20,22-23,25-26H2,1-4H3,(H2,54,66)(H,56,67)(H,59,65)(H2,55,58,60,61)/t34-,37+,44-/m1/s1
InChIKeyQCSUPDWPJDPOCX-IFADCOQMSA-N
MW1061.18 g/mol
LogP6.79
Rot. Bonds22

About 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide

5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 168945763) has the molecular formula C50H55F3N10O9S2 and a molecular weight of 1061.18 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
PubChem CID168945763
Molecular FormulaC50H55F3N10O9S2
Molecular Weight1061.18 g/mol
Exact Mass1060.35
IUPAC Name5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(OCc5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1
InChIInChI=1S/C50H55F3N10O9S2/c1-28-43(73-27-57-28)31-12-8-29(9-13-31)23-56-47(67)37-22-34(64)25-63(37)48(68)44(50(2,3)4)59-40(65)7-5-6-20-71-35-17-19-39(55-24-35)58-46-41(45(54)66)42(60-61-46)32-14-18-36(62-74(69,70)49(52)53)38(21-32)72-26-30-10-15-33(51)16-11-30/h8-19,21,24,27,34,37,44,49,62,64H,5-7,20,22-23,25-26H2,1-4H3,(H2,54,66)(H,56,67)(H,59,65)(H2,55,58,60,61)/t34-,37+,44-/m1/s1
InChIKeyQCSUPDWPJDPOCX-IFADCOQMSA-N
XLogP6.79
TPSA272.95 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.18
LogP ≤ 56.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-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-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide (CID 168945763) is 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(OCc5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1.
What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The InChIKey is QCSUPDWPJDPOCX-IFADCOQMSA-N. The full InChI is InChI=1S/C50H55F3N10O9S2/c1-28-43(73-27-57-28)31-12-8-29(9-13-31)23-56-47(67)37-22-34(64)25-63(37)48(68)44(50(2,3)4)59-40(65)7-5-6-20-71-35-17-19-39(55-24-35)58-46-41(45(54)66)42(60-61-46)32-14-18-36(62-74(69,70)49(52)53)38(21-32)72-26-30-10-15-33(51)16-11-30/h8-19,21,24,27,34,37,44,49,62,64H,5-7,20,22-23,25-26H2,1-4H3,(H2,54,66)(H,56,67)(H,59,65)(H2,55,58,60,61)/t34-,37+,44-/m1/s1.
What are the key properties of 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 1061.18 g/mol, XLogP of 6.79, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168945763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).