5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde

C35H33ClF3N5O4 — CID 158126575

About 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde

5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde (PubChem CID 158126575) has the molecular formula C35H33ClF3N5O4 and a molecular weight of 680.13 g/mol. Its IUPAC name is 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde
• PubChem CID: 158126575
• Molecular Formula: C35H33ClF3N5O4
• Molecular Weight: 680.13 g/mol
• Exact Mass: 679.22
• IUPAC Name: 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(C=O)nc3C(F)(F)F)c2Cl)ccc1CCC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H33ClF3N5O4/c1-47-33-19(6-3-7-20-13-17-29(46)40-20)12-15-27(43-33)25-11-5-10-24(30(25)36)21-8-4-9-23-22(21)14-16-26(23)42-32-31(35(37,38)39)41-28(18-45)34(44-32)48-2/h4-5,8-12,15,18,20,26H,3,6-7,13-14,16-17H2,1-2H3,(H,40,46)(H,42,44)/t20-,26+/m1/s1
• InChIKey: DXPQYMZWXQMSME-IBVKSMDESA-N
• XLogP: 7.41
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.13
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde?

The IUPAC name of 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde (CID 158126575) is 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde.

What is the SMILES notation for 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde?

The canonical SMILES for 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(C=O)nc3C(F)(F)F)c2Cl)ccc1CCC[C@@H]1CCC(=O)N1.

What is the InChIKey of 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde?

The InChIKey is DXPQYMZWXQMSME-IBVKSMDESA-N. The full InChI is InChI=1S/C35H33ClF3N5O4/c1-47-33-19(6-3-7-20-13-17-29(46)40-20)12-15-27(43-33)25-11-5-10-24(30(25)36)21-8-4-9-23-22(21)14-16-26(23)42-32-31(35(37,38)39)41-28(18-45)34(44-32)48-2/h4-5,8-12,15,18,20,26H,3,6-7,13-14,16-17H2,1-2H3,(H,40,46)(H,42,44)/t20-,26+/m1/s1.

What are the key properties of 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde?

5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde has a molecular weight of 680.13 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-3-methoxy-6-(trifluoromethyl)pyrazine-2-carbaldehyde is sourced from PubChem (CID 158126575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).