2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid

C37H39ClF3N7O5 — CID 146297106

About 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid

2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid (PubChem CID 146297106) has the molecular formula C37H39ClF3N7O5 and a molecular weight of 754.21 g/mol. Its IUPAC name is 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid
• PubChem CID: 146297106
• Molecular Formula: C37H39ClF3N7O5
• Molecular Weight: 754.21 g/mol
• Exact Mass: 753.27
• IUPAC Name: 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN(C)CC(=O)O)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H39ClF3N7O5/c1-48(19-31(50)51)18-29-36(53-3)47-34(33(44-29)37(39,40)41)45-27-14-12-23-22(6-4-7-24(23)27)25-8-5-9-26(32(25)38)28-13-10-20(35(46-28)52-2)16-42-17-21-11-15-30(49)43-21/h4-10,13,21,27,42H,11-12,14-19H2,1-3H3,(H,43,49)(H,45,47)(H,50,51)/t21-,27-/m0/s1
• InChIKey: BFECLXDTRQKXSM-IDISGSTGSA-N
• XLogP: 5.88
• TPSA: 150.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.21
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid (CID 146297106) is 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN(C)CC(=O)O)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid?

The InChIKey is BFECLXDTRQKXSM-IDISGSTGSA-N. The full InChI is InChI=1S/C37H39ClF3N7O5/c1-48(19-31(50)51)18-29-36(53-3)47-34(33(44-29)37(39,40)41)45-27-14-12-23-22(6-4-7-24(23)27)25-8-5-9-26(32(25)38)28-13-10-20(35(46-28)52-2)16-42-17-21-11-15-30(49)43-21/h4-10,13,21,27,42H,11-12,14-19H2,1-3H3,(H,43,49)(H,45,47)(H,50,51)/t21-,27-/m0/s1.

What are the key properties of 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid?

2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 754.21 g/mol, XLogP of 5.88, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[(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]amino]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 146297106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).