(2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C43H54F3N7O7S2 — CID 46187664

IUPAC(2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C43H54F3N7O7S2/c1-11-25-20-42(25,40(56)51-62(57,58)52(8)9)50-37(54)32-18-28(21-53(32)39(55)36(41(5,6)7)47-27-14-12-13-26(17-27)43(44,45)46)60-34-19-30(38-49-31(22-61-38)23(2)3)48-35-24(4)33(59-10)16-15-29(34)35/h12-17,19,22-23,25,28,32,36,47H,11,18,20-21H2,1-10H3,(H,50,54)(H,51,56)/t25-,28-,32+,36-,42-/m1/s1
InChIKeyWCKIMWNJAGWOBI-AHRXNQABSA-N
MW902.07 g/mol
LogP6.90
Rot. Bonds14

About (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 46187664) has the molecular formula C43H54F3N7O7S2 and a molecular weight of 902.07 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
PubChem CID46187664
Molecular FormulaC43H54F3N7O7S2
Molecular Weight902.07 g/mol
Exact Mass901.35
IUPAC Name(2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C43H54F3N7O7S2/c1-11-25-20-42(25,40(56)51-62(57,58)52(8)9)50-37(54)32-18-28(21-53(32)39(55)36(41(5,6)7)47-27-14-12-13-26(17-27)43(44,45)46)60-34-19-30(38-49-31(22-61-38)23(2)3)48-35-24(4)33(59-10)16-15-29(34)35/h12-17,19,22-23,25,28,32,36,47H,11,18,20-21H2,1-10H3,(H,50,54)(H,51,56)/t25-,28-,32+,36-,42-/m1/s1
InChIKeyWCKIMWNJAGWOBI-AHRXNQABSA-N
XLogP6.90
TPSA172.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.07
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 46187664) is (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C.
What is the InChIKey of (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?
The InChIKey is WCKIMWNJAGWOBI-AHRXNQABSA-N. The full InChI is InChI=1S/C43H54F3N7O7S2/c1-11-25-20-42(25,40(56)51-62(57,58)52(8)9)50-37(54)32-18-28(21-53(32)39(55)36(41(5,6)7)47-27-14-12-13-26(17-27)43(44,45)46)60-34-19-30(38-49-31(22-61-38)23(2)3)48-35-24(4)33(59-10)16-15-29(34)35/h12-17,19,22-23,25,28,32,36,47H,11,18,20-21H2,1-10H3,(H,50,54)(H,51,56)/t25-,28-,32+,36-,42-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 902.07 g/mol, XLogP of 6.90, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 46187664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).