(2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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

C46H47F2N7O6S — CID 135146980

IUPAC(2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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@@H](NC(=O)CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N)c5F)c4c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C46H47F2N7O6S/c1-25-41(62-24-53-25)28-9-7-26(8-10-28)20-52-44(59)36-19-30(56)23-55(36)45(60)42(46(2,3)4)54-37(57)6-5-17-61-31-13-11-27(12-14-31)29-18-32-33(22-51-43(32)50-21-29)40(58)38-34(47)15-16-35(49)39(38)48/h7-16,18,21-22,24,30,36,42,56H,5-6,17,19-20,23,49H2,1-4H3,(H,50,51)(H,52,59)(H,54,57)/t30-,36+,42-/m1/s1
InChIKeyZDCWBFHNTDWJPT-CXNDBWGMSA-N
MW863.99 g/mol
LogP6.72
Rot. Bonds14

About (2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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-[(2S)-2-[4-[4-[3-(3-amino-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 135146980) has the molecular formula C46H47F2N7O6S and a molecular weight of 863.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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-[(2S)-2-[4-[4-[3-(3-amino-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 CID135146980
Molecular FormulaC46H47F2N7O6S
Molecular Weight863.99 g/mol
Exact Mass863.33
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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@@H](NC(=O)CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N)c5F)c4c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C46H47F2N7O6S/c1-25-41(62-24-53-25)28-9-7-26(8-10-28)20-52-44(59)36-19-30(56)23-55(36)45(60)42(46(2,3)4)54-37(57)6-5-17-61-31-13-11-27(12-14-31)29-18-32-33(22-51-43(32)50-21-29)40(58)38-34(47)15-16-35(49)39(38)48/h7-16,18,21-22,24,30,36,42,56H,5-6,17,19-20,23,49H2,1-4H3,(H,50,51)(H,52,59)(H,54,57)/t30-,36+,42-/m1/s1
InChIKeyZDCWBFHNTDWJPT-CXNDBWGMSA-N
XLogP6.72
TPSA192.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.99
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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-[(2S)-2-[4-[4-[3-(3-amino-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 135146980) is (2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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-[(2S)-2-[4-[4-[3-(3-amino-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-[(2S)-2-[4-[4-[3-(3-amino-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@@H](NC(=O)CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N)c5F)c4c3)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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 ZDCWBFHNTDWJPT-CXNDBWGMSA-N. The full InChI is InChI=1S/C46H47F2N7O6S/c1-25-41(62-24-53-25)28-9-7-26(8-10-28)20-52-44(59)36-19-30(56)23-55(36)45(60)42(46(2,3)4)54-37(57)6-5-17-61-31-13-11-27(12-14-31)29-18-32-33(22-51-43(32)50-21-29)40(58)38-34(47)15-16-35(49)39(38)48/h7-16,18,21-22,24,30,36,42,56H,5-6,17,19-20,23,49H2,1-4H3,(H,50,51)(H,52,59)(H,54,57)/t30-,36+,42-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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-[(2S)-2-[4-[4-[3-(3-amino-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 863.99 g/mol, XLogP of 6.72, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-[4-[3-(3-amino-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 135146980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).