(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide

C42H46Cl2F3N7O6S — CID 146297158

About (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide

(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide (PubChem CID 146297158) has the molecular formula C42H46Cl2F3N7O6S and a molecular weight of 904.84 g/mol. Its IUPAC name is (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide
• PubChem CID: 146297158
• Molecular Formula: C42H46Cl2F3N7O6S
• Molecular Weight: 904.84 g/mol
• Exact Mass: 903.26
• IUPAC Name: (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@H](C(=O)N=S(C)(=O)NCC(F)(F)F)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C42H46Cl2F3N7O6S/c1-58-39-24(19-48-20-27-11-15-36(55)50-27)10-13-34(51-39)32-9-5-8-31(37(32)44)28-6-4-7-30-29(28)12-14-35(30)60-41-33(43)18-26(40(52-41)59-2)22-54-17-16-25(21-54)38(56)53-61(3,57)49-23-42(45,46)47/h4-10,13,18,25,27,35,48H,11-12,14-17,19-23H2,1-3H3,(H,50,55)(H,49,53,56,57)/t25-,27+,35+,61?/m1/s1
• InChIKey: BUKXZACFPNKREN-TXPODVIWSA-N
• XLogP: 7.08
• TPSA: 156.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.84
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide (CID 146297158) is (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@H](C(=O)N=S(C)(=O)NCC(F)(F)F)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide?

The InChIKey is BUKXZACFPNKREN-TXPODVIWSA-N. The full InChI is InChI=1S/C42H46Cl2F3N7O6S/c1-58-39-24(19-48-20-27-11-15-36(55)50-27)10-13-34(51-39)32-9-5-8-31(37(32)44)28-6-4-7-30-29(28)12-14-35(30)60-41-33(43)18-26(40(52-41)59-2)22-54-17-16-25(21-54)38(56)53-61(3,57)49-23-42(45,46)47/h4-10,13,18,25,27,35,48H,11-12,14-17,19-23H2,1-3H3,(H,50,55)(H,49,53,56,57)/t25-,27+,35+,61?/m1/s1.

What are the key properties of (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide?

(3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide has a molecular weight of 904.84 g/mol, XLogP of 7.08, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-N-[methyl-oxo-(2,2,2-trifluoroethylamino)-λ6-sulfanylidene]pyrrolidine-3-carboxamide is sourced from PubChem (CID 146297158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).