tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C46H53ClF3N7O7 — CID 170697475

About tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 170697475) has the molecular formula C46H53ClF3N7O7 and a molecular weight of 908.42 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 170697475
• Molecular Formula: C46H53ClF3N7O7
• Molecular Weight: 908.42 g/mol
• Exact Mass: 907.36
• IUPAC Name: tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4CCN(C(C)=O)CC4)cc3C(F)(F)F)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C46H53ClF3N7O7/c1-26(58)56-20-17-29(18-21-56)52-23-28-22-35(46(48,49)50)43(55-42(28)62-6)63-37-14-12-31-32(37)8-7-9-33(31)40-39(47)34(16-19-51-40)36-13-10-27(41(54-36)61-5)24-57(44(60)64-45(2,3)4)25-30-11-15-38(59)53-30/h7-10,13,16,19,22,29-30,37,52H,11-12,14-15,17-18,20-21,23-25H2,1-6H3,(H,53,59)/t30-,37-/m0/s1
• InChIKey: YDYIXKPPTAXYQB-WLFXDIPCSA-N
• XLogP: 8.08
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.42
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 170697475) is tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4CCN(C(C)=O)CC4)cc3C(F)(F)F)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is YDYIXKPPTAXYQB-WLFXDIPCSA-N. The full InChI is InChI=1S/C46H53ClF3N7O7/c1-26(58)56-20-17-29(18-21-56)52-23-28-22-35(46(48,49)50)43(55-42(28)62-6)63-37-14-12-31-32(37)8-7-9-33(31)40-39(47)34(16-19-51-40)36-13-10-27(41(54-36)61-5)24-57(44(60)64-45(2,3)4)25-30-11-15-38(59)53-30/h7-10,13,16,19,22,29-30,37,52H,11-12,14-15,17-18,20-21,23-25H2,1-6H3,(H,53,59)/t30-,37-/m0/s1.

What are the key properties of tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 908.42 g/mol, XLogP of 8.08, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 170697475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).