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

C45H54F3N5O8S — CID 146937011

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

(2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 146937011) has the molecular formula C45H54F3N5O8S and a molecular weight of 882.01 g/mol. Its IUPAC name is (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 146937011
• Molecular Formula: C45H54F3N5O8S
• Molecular Weight: 882.01 g/mol
• Exact Mass: 881.36
• IUPAC Name: (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccnc3)nc3c(C)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/C45H54F3N5O8S/c1-7-28-22-44(28,42(57)51-62(58,59)31-10-11-31)23-36(54)35-19-30(61-38-21-34(27-9-8-16-49-24-27)50-40-26(2)37(60-6)13-12-32(38)40)25-53(35)41(56)33(43(3,4)5)20-39(55)52-17-14-29(15-18-52)45(46,47)48/h7-9,12-13,16,21,24,28-31,33,35H,1,10-11,14-15,17-20,22-23,25H2,2-6H3,(H,51,57)/t28-,30-,33-,35+,44?/m1/s1
• InChIKey: AGCVTIRPZWBXLO-HAPWJOIHSA-N
• XLogP: 6.58
• 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	882.01
LogP ≤ 5	6.58
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 (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 146937011) is (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

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

The canonical SMILES for (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1CC1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3cccnc3)nc3c(C)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 (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is AGCVTIRPZWBXLO-HAPWJOIHSA-N. The full InChI is InChI=1S/C45H54F3N5O8S/c1-7-28-22-44(28,42(57)51-62(58,59)31-10-11-31)23-36(54)35-19-30(61-38-21-34(27-9-8-16-49-24-27)50-40-26(2)37(60-6)13-12-32(38)40)25-53(35)41(56)33(43(3,4)5)20-39(55)52-17-14-29(15-18-52)45(46,47)48/h7-9,12-13,16,21,24,28-31,33,35H,1,10-11,14-15,17-20,22-23,25H2,2-6H3,(H,51,57)/t28-,30-,33-,35+,44?/m1/s1.

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

(2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 882.01 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-(7-methoxy-8-methyl-2-pyridin-3-ylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 146937011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).