6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide

C47H52F3N9O7S2 — CID 146547642

IUPAC6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc(C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)CN2C(=O)C(N)C(F)(F)F)cc1
InChIInChI=1S/C47H52F3N9O7S2/c1-25-37(67-23-55-25)29-10-6-27(7-11-29)18-53-42(62)34-16-32(60)21-58(34)45(65)40(46(3,4)5)57-41(61)31-14-15-36(52-20-31)66-33-17-35(59(22-33)44(64)39(51)47(48,49)50)43(63)54-19-28-8-12-30(13-9-28)38-26(2)56-24-68-38/h6-15,20,23-24,32-35,39-40,60H,16-19,21-22,51H2,1-5H3,(H,53,62)(H,54,63)(H,57,61)/t32-,33-,34+,35+,39?,40-/m1/s1
InChIKeyPTZAJSYIFIFYQG-RWWGPMHTSA-N
MW976.12 g/mol
LogP4.92
Rot. Bonds14

About 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide

6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide (PubChem CID 146547642) has the molecular formula C47H52F3N9O7S2 and a molecular weight of 976.12 g/mol. Its IUPAC name is 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide
PubChem CID146547642
Molecular FormulaC47H52F3N9O7S2
Molecular Weight976.12 g/mol
Exact Mass975.34
IUPAC Name6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc(C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)CN2C(=O)C(N)C(F)(F)F)cc1
InChIInChI=1S/C47H52F3N9O7S2/c1-25-37(67-23-55-25)29-10-6-27(7-11-29)18-53-42(62)34-16-32(60)21-58(34)45(65)40(46(3,4)5)57-41(61)31-14-15-36(52-20-31)66-33-17-35(59(22-33)44(64)39(51)47(48,49)50)43(63)54-19-28-8-12-30(13-9-28)38-26(2)56-24-68-38/h6-15,20,23-24,32-35,39-40,60H,16-19,21-22,51H2,1-5H3,(H,53,62)(H,54,63)(H,57,61)/t32-,33-,34+,35+,39?,40-/m1/s1
InChIKeyPTZAJSYIFIFYQG-RWWGPMHTSA-N
XLogP4.92
TPSA222.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.12
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide?
The IUPAC name of 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide (CID 146547642) is 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc(C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)CN2C(=O)C(N)C(F)(F)F)cc1.
What is the InChIKey of 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide?
The InChIKey is PTZAJSYIFIFYQG-RWWGPMHTSA-N. The full InChI is InChI=1S/C47H52F3N9O7S2/c1-25-37(67-23-55-25)29-10-6-27(7-11-29)18-53-42(62)34-16-32(60)21-58(34)45(65)40(46(3,4)5)57-41(61)31-14-15-36(52-20-31)66-33-17-35(59(22-33)44(64)39(51)47(48,49)50)43(63)54-19-28-8-12-30(13-9-28)38-26(2)56-24-68-38/h6-15,20,23-24,32-35,39-40,60H,16-19,21-22,51H2,1-5H3,(H,53,62)(H,54,63)(H,57,61)/t32-,33-,34+,35+,39?,40-/m1/s1.
What are the key properties of 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide?
6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide has a molecular weight of 976.12 g/mol, XLogP of 4.92, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(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]pyridine-3-carboxamide is sourced from PubChem (CID 146547642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).