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

C43H50F2N10O8S2 — CID 168945765

IUPAC5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2cc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)cc4)c3C(N)=O)ccn2)C(C)(C)C)cc1
InChIInChI=1S/C43H50F2N10O8S2/c1-24-36(64-23-49-24)27-10-8-25(9-11-27)21-48-40(59)31-20-30(56)22-55(31)41(60)37(43(2,3)4)51-32(57)7-5-6-18-63-33-19-29(16-17-47-33)50-39-34(38(46)58)35(52-53-39)26-12-14-28(15-13-26)54-65(61,62)42(44)45/h8-17,19,23,30-31,37,42,54,56H,5-7,18,20-22H2,1-4H3,(H2,46,58)(H,48,59)(H,51,57)(H2,47,50,52,53)/t30-,31+,37-/m1/s1
InChIKeyXAIFTUHIRRVKIK-UGNDHHRCSA-N
MW937.06 g/mol
LogP5.07
Rot. Bonds19

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

5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 168945765) has the molecular formula C43H50F2N10O8S2 and a molecular weight of 937.06 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide
PubChem CID168945765
Molecular FormulaC43H50F2N10O8S2
Molecular Weight937.06 g/mol
Exact Mass936.32
IUPAC Name5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2cc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)cc4)c3C(N)=O)ccn2)C(C)(C)C)cc1
InChIInChI=1S/C43H50F2N10O8S2/c1-24-36(64-23-49-24)27-10-8-25(9-11-27)21-48-40(59)31-20-30(56)22-55(31)41(60)37(43(2,3)4)51-32(57)7-5-6-18-63-33-19-29(16-17-47-33)50-39-34(38(46)58)35(52-53-39)26-12-14-28(15-13-26)54-65(61,62)42(44)45/h8-17,19,23,30-31,37,42,54,56H,5-7,18,20-22H2,1-4H3,(H2,46,58)(H,48,59)(H,51,57)(H2,47,50,52,53)/t30-,31+,37-/m1/s1
InChIKeyXAIFTUHIRRVKIK-UGNDHHRCSA-N
XLogP5.07
TPSA263.72 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500937.06
LogP ≤ 55.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide (CID 168945765) is 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2cc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)cc4)c3C(N)=O)ccn2)C(C)(C)C)cc1.
What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The InChIKey is XAIFTUHIRRVKIK-UGNDHHRCSA-N. The full InChI is InChI=1S/C43H50F2N10O8S2/c1-24-36(64-23-49-24)27-10-8-25(9-11-27)21-48-40(59)31-20-30(56)22-55(31)41(60)37(43(2,3)4)51-32(57)7-5-6-18-63-33-19-29(16-17-47-33)50-39-34(38(46)58)35(52-53-39)26-12-14-28(15-13-26)54-65(61,62)42(44)45/h8-17,19,23,30-31,37,42,54,56H,5-7,18,20-22H2,1-4H3,(H2,46,58)(H,48,59)(H,51,57)(H2,47,50,52,53)/t30-,31+,37-/m1/s1.
What are the key properties of 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 937.06 g/mol, XLogP of 5.07, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[2-[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]-4-pyridinyl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168945765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).