trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C44H51ClF3N5O8S — CID 158488786

About trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 158488786) has the molecular formula C44H51ClF3N5O8S and a molecular weight of 902.43 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 158488786
• Molecular Formula: C44H51ClF3N5O8S
• Molecular Weight: 902.43 g/mol
• Exact Mass: 901.31
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccn3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H51ClF3N5O8S/c1-6-25-22-43(25,41(57)51-62(58,59)28-10-11-28)23-34(54)33-19-27(61-36-21-32(31-9-7-8-16-49-31)50-39-29(36)12-13-35(60-5)38(39)45)24-53(33)40(56)30(42(2,3)4)20-37(55)52-17-14-26(15-18-52)44(46,47)48/h6-9,12-13,16,21,25-28,30,33H,1,10-11,14-15,17-20,22-24H2,2-5H3,(H,51,57)/t25-,27-,30-,33+,43-/m1/s1
• InChIKey: HILABFIMQIUTSS-ARLNXOPASA-N
• XLogP: 6.92
• TPSA: 165.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.43
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 158488786) is trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccn3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is HILABFIMQIUTSS-ARLNXOPASA-N. The full InChI is InChI=1S/C44H51ClF3N5O8S/c1-6-25-22-43(25,41(57)51-62(58,59)28-10-11-28)23-34(54)33-19-27(61-36-21-32(31-9-7-8-16-49-31)50-39-29(36)12-13-35(60-5)38(39)45)24-53(33)40(56)30(42(2,3)4)20-37(55)52-17-14-26(15-18-52)44(46,47)48/h6-9,12-13,16,21,25-28,30,33H,1,10-11,14-15,17-20,22-24H2,2-5H3,(H,51,57)/t25-,27-,30-,33+,43-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 902.43 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-4-(8-chloro-7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 158488786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).