(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide

C35H39F3N6O7S — CID 59423494

IUPAC(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(Nc1cc(C(F)(F)F)ccn1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H39F3N6O7S/c1-5-21-17-34(21,33(47)43-52(48,49)25-7-8-25)42-30(45)27-16-24(51-31-26-9-6-23(50-4)14-20(26)10-12-40-31)18-44(27)32(46)29(19(2)3)41-28-15-22(11-13-39-28)35(36,37)38/h5-6,9-15,19,21,24-25,27,29H,1,7-8,16-18H2,2-4H3,(H,39,41)(H,42,45)(H,43,47)/t21-,24-,27+,29?,34-/m1/s1
InChIKeyFWJWKBWTFPJOJY-BHKAWDCFSA-N
MW744.79 g/mol
LogP3.81
Rot. Bonds13

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 59423494) has the molecular formula C35H39F3N6O7S and a molecular weight of 744.79 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID59423494
Molecular FormulaC35H39F3N6O7S
Molecular Weight744.79 g/mol
Exact Mass744.26
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(Nc1cc(C(F)(F)F)ccn1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H39F3N6O7S/c1-5-21-17-34(21,33(47)43-52(48,49)25-7-8-25)42-30(45)27-16-24(51-31-26-9-6-23(50-4)14-20(26)10-12-40-31)18-44(27)32(46)29(19(2)3)41-28-15-22(11-13-39-28)35(36,37)38/h5-6,9-15,19,21,24-25,27,29H,1,7-8,16-18H2,2-4H3,(H,39,41)(H,42,45)(H,43,47)/t21-,24-,27+,29?,34-/m1/s1
InChIKeyFWJWKBWTFPJOJY-BHKAWDCFSA-N
XLogP3.81
TPSA168.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.79
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 59423494) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(Nc1cc(C(F)(F)F)ccn1)C(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FWJWKBWTFPJOJY-BHKAWDCFSA-N. The full InChI is InChI=1S/C35H39F3N6O7S/c1-5-21-17-34(21,33(47)43-52(48,49)25-7-8-25)42-30(45)27-16-24(51-31-26-9-6-23(50-4)14-20(26)10-12-40-31)18-44(27)32(46)29(19(2)3)41-28-15-22(11-13-39-28)35(36,37)38/h5-6,9-15,19,21,24-25,27,29H,1,7-8,16-18H2,2-4H3,(H,39,41)(H,42,45)(H,43,47)/t21-,24-,27+,29?,34-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 744.79 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[3-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59423494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).