(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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide

C42H44Cl2F3N7O7S — CID 146297518

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-trifluoroacetyl)amino]-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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide (PubChem CID 146297518) has the molecular formula C42H44Cl2F3N7O7S and a molecular weight of 918.82 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-trifluoroacetyl)amino]-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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide
• PubChem CID: 146297518
• Molecular Formula: C42H44Cl2F3N7O7S
• Molecular Weight: 918.82 g/mol
• Exact Mass: 917.24
• 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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@H](C(=O)N=S(C)(=O)NC(=O)C(F)(F)F)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C42H44Cl2F3N7O7S/c1-59-38-23(19-48-20-26-11-15-35(55)49-26)10-13-33(50-38)31-9-5-8-30(36(31)44)27-6-4-7-29-28(27)12-14-34(29)61-40-32(43)18-25(39(51-40)60-2)22-54-17-16-24(21-54)37(56)52-62(3,58)53-41(57)42(45,46)47/h4-10,13,18,24,26,34,48H,11-12,14-17,19-22H2,1-3H3,(H,49,55)(H,52,53,56,57,58)/t24-,26+,34+,62?/m1/s1
• InChIKey: VNDIHYGRCSMDAI-IXNHUINESA-N
• XLogP: 6.61
• TPSA: 173.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.82
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-trifluoroacetyl)amino]-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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide (CID 146297518) 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-trifluoroacetyl)amino]-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-trifluoroacetyl)amino]-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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@H](C(=O)N=S(C)(=O)NC(=O)C(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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide?

The InChIKey is VNDIHYGRCSMDAI-IXNHUINESA-N. The full InChI is InChI=1S/C42H44Cl2F3N7O7S/c1-59-38-23(19-48-20-26-11-15-35(55)49-26)10-13-33(50-38)31-9-5-8-30(36(31)44)27-6-4-7-29-28(27)12-14-34(29)61-40-32(43)18-25(39(51-40)60-2)22-54-17-16-24(21-54)37(56)52-62(3,58)53-41(57)42(45,46)47/h4-10,13,18,24,26,34,48H,11-12,14-17,19-22H2,1-3H3,(H,49,55)(H,52,53,56,57,58)/t24-,26+,34+,62?/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-trifluoroacetyl)amino]-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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide has a molecular weight of 918.82 g/mol, XLogP of 6.61, 14 rotatable bonds, 3 hydrogen bond donors, and 11 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-trifluoroacetyl)amino]-λ6-sulfanylidene]pyrrolidine-3-carboxamide is sourced from PubChem (CID 146297518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).