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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide

C44H51F3N10O8S2 — CID 168945665

IUPAC3-[[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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-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)CC(F)(F)F)cc4)c3C(N)=O)nc2)C(C)(C)C)cc1
InChIInChI=1S/C44H51F3N10O8S2/c1-25-37(66-24-51-25)28-10-8-26(9-11-28)20-50-41(61)32-19-30(58)22-57(32)42(62)38(43(2,3)4)53-34(59)7-5-6-18-65-31-16-17-33(49-21-31)52-40-35(39(48)60)36(54-55-40)27-12-14-29(15-13-27)56-67(63,64)23-44(45,46)47/h8-17,21,24,30,32,38,56,58H,5-7,18-20,22-23H2,1-4H3,(H2,48,60)(H,50,61)(H,53,59)(H2,49,52,54,55)/t30-,32+,38-/m1/s1
InChIKeyOPDYGWIJYWKQET-JQTNHCFHSA-N
MW969.08 g/mol
LogP5.41
Rot. Bonds19

About 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide

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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 168945665) has the molecular formula C44H51F3N10O8S2 and a molecular weight of 969.08 g/mol. Its IUPAC name is 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID168945665
Molecular FormulaC44H51F3N10O8S2
Molecular Weight969.08 g/mol
Exact Mass968.33
IUPAC Name3-[[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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-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)CC(F)(F)F)cc4)c3C(N)=O)nc2)C(C)(C)C)cc1
InChIInChI=1S/C44H51F3N10O8S2/c1-25-37(66-24-51-25)28-10-8-26(9-11-28)20-50-41(61)32-19-30(58)22-57(32)42(62)38(43(2,3)4)53-34(59)7-5-6-18-65-31-16-17-33(49-21-31)52-40-35(39(48)60)36(54-55-40)27-12-14-29(15-13-27)56-67(63,64)23-44(45,46)47/h8-17,21,24,30,32,38,56,58H,5-7,18-20,22-23H2,1-4H3,(H2,48,60)(H,50,61)(H,53,59)(H2,49,52,54,55)/t30-,32+,38-/m1/s1
InChIKeyOPDYGWIJYWKQET-JQTNHCFHSA-N
XLogP5.41
TPSA263.72 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500969.08
LogP ≤ 55.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide (CID 168945665) is 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-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)CC(F)(F)F)cc4)c3C(N)=O)nc2)C(C)(C)C)cc1.
What is the InChIKey of 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is OPDYGWIJYWKQET-JQTNHCFHSA-N. The full InChI is InChI=1S/C44H51F3N10O8S2/c1-25-37(66-24-51-25)28-10-8-26(9-11-28)20-50-41(61)32-19-30(58)22-57(32)42(62)38(43(2,3)4)53-34(59)7-5-6-18-65-31-16-17-33(49-21-31)52-40-35(39(48)60)36(54-55-40)27-12-14-29(15-13-27)56-67(63,64)23-44(45,46)47/h8-17,21,24,30,32,38,56,58H,5-7,18-20,22-23H2,1-4H3,(H2,48,60)(H,50,61)(H,53,59)(H2,49,52,54,55)/t30-,32+,38-/m1/s1.
What are the key properties of 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide?
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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 969.08 g/mol, XLogP of 5.41, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168945665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).