(2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H46F2N6O6S — CID 135147042

IUPAC(2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)cccc5F)c4c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C46H46F2N6O6S/c1-26-41(61-25-52-26)29-12-10-27(11-13-29)21-51-44(58)37-20-31(55)24-54(37)45(59)42(46(2,3)4)53-38(56)9-6-18-60-32-16-14-28(15-17-32)30-19-33-34(23-50-43(33)49-22-30)40(57)39-35(47)7-5-8-36(39)48/h5,7-8,10-17,19,22-23,25,31,37,42,55H,6,9,18,20-21,24H2,1-4H3,(H,49,50)(H,51,58)(H,53,56)/t31-,37+,42?/m1/s1
InChIKeyGADCCVNTSVMHJK-REBFLZFKSA-N
MW848.97 g/mol
LogP7.14
Rot. Bonds14

About (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135147042) has the molecular formula C46H46F2N6O6S and a molecular weight of 848.97 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID135147042
Molecular FormulaC46H46F2N6O6S
Molecular Weight848.97 g/mol
Exact Mass848.32
IUPAC Name(2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)cccc5F)c4c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C46H46F2N6O6S/c1-26-41(61-25-52-26)29-12-10-27(11-13-29)21-51-44(58)37-20-31(55)24-54(37)45(59)42(46(2,3)4)53-38(56)9-6-18-60-32-16-14-28(15-17-32)30-19-33-34(23-50-43(33)49-22-30)40(57)39-35(47)7-5-8-36(39)48/h5,7-8,10-17,19,22-23,25,31,37,42,55H,6,9,18,20-21,24H2,1-4H3,(H,49,50)(H,51,58)(H,53,56)/t31-,37+,42?/m1/s1
InChIKeyGADCCVNTSVMHJK-REBFLZFKSA-N
XLogP7.14
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.97
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135147042) is (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)cccc5F)c4c3)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GADCCVNTSVMHJK-REBFLZFKSA-N. The full InChI is InChI=1S/C46H46F2N6O6S/c1-26-41(61-25-52-26)29-12-10-27(11-13-29)21-51-44(58)37-20-31(55)24-54(37)45(59)42(46(2,3)4)53-38(56)9-6-18-60-32-16-14-28(15-17-32)30-19-33-34(23-50-43(33)49-22-30)40(57)39-35(47)7-5-8-36(39)48/h5,7-8,10-17,19,22-23,25,31,37,42,55H,6,9,18,20-21,24H2,1-4H3,(H,49,50)(H,51,58)(H,53,56)/t31-,37+,42?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 848.97 g/mol, XLogP of 7.14, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-[4-[3-(2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135147042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).