(2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide

C38H40ClF3N6O5 — CID 146297504

About (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide

(2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide (PubChem CID 146297504) has the molecular formula C38H40ClF3N6O5 and a molecular weight of 753.22 g/mol. Its IUPAC name is (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide
• PubChem CID: 146297504
• Molecular Formula: C38H40ClF3N6O5
• Molecular Weight: 753.22 g/mol
• Exact Mass: 752.27
• IUPAC Name: (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN[C@@H](C)C(N)=O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H40ClF3N6O5/c1-20(34(43)50)45-18-22-16-29(38(40,41)42)37(48-36(22)52-3)53-31-14-12-25-24(6-4-7-26(25)31)27-8-5-9-28(33(27)39)30-13-10-21(35(47-30)51-2)17-44-19-23-11-15-32(49)46-23/h4-10,13,16,20,23,31,44-45H,11-12,14-15,17-19H2,1-3H3,(H2,43,50)(H,46,49)/t20-,23-,31-/m0/s1
• InChIKey: AVHBLMPTFXAXSS-ULCKYHQRSA-N
• XLogP: 5.90
• TPSA: 149.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.22
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide?

The IUPAC name of (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide (CID 146297504) is (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide.

What is the SMILES notation for (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide?

The canonical SMILES for (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN[C@@H](C)C(N)=O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide?

The InChIKey is AVHBLMPTFXAXSS-ULCKYHQRSA-N. The full InChI is InChI=1S/C38H40ClF3N6O5/c1-20(34(43)50)45-18-22-16-29(38(40,41)42)37(48-36(22)52-3)53-31-14-12-25-24(6-4-7-26(25)31)27-8-5-9-28(33(27)39)30-13-10-21(35(47-30)51-2)17-44-19-23-11-15-32(49)46-23/h4-10,13,16,20,23,31,44-45H,11-12,14-15,17-19H2,1-3H3,(H2,43,50)(H,46,49)/t20-,23-,31-/m0/s1.

What are the key properties of (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide?

(2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide has a molecular weight of 753.22 g/mol, XLogP of 5.90, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[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-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanamide is sourced from PubChem (CID 146297504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).