(3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C37H40F3N9O3 — CID 154968096

About (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 154968096) has the molecular formula C37H40F3N9O3 and a molecular weight of 715.78 g/mol. Its IUPAC name is (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 154968096
• Molecular Formula: C37H40F3N9O3
• Molecular Weight: 715.78 g/mol
• Exact Mass: 715.32
• IUPAC Name: (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: CCN(C(=O)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(/C(N)=N/C=N/C)cc3)CC2)C1)c1ccc2[nH]nc(-c3cnc(OC)c(C(F)(F)F)c3)c2c1
• InChI: InChI=1S/C37H40F3N9O3/c1-4-49(28-9-10-31-29(18-28)33(46-45-31)27-17-30(37(38,39)40)35(52-3)43-19-27)36(51)26-11-14-47(20-26)21-32(50)48-15-12-24(13-16-48)23-5-7-25(8-6-23)34(41)44-22-42-2/h5-10,12,17-19,22,26H,4,11,13-16,20-21H2,1-3H3,(H,45,46)(H2,41,42,44)/t26-/m1/s1
• InChIKey: PCUQIDOXQBAFLY-AREMUKBSSA-N
• XLogP: 5.01
• TPSA: 145.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.78
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 154968096) is (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is CCN(C(=O)[C@@H]1CCN(CC(=O)N2CC=C(c3ccc(/C(N)=N/C=N/C)cc3)CC2)C1)c1ccc2[nH]nc(-c3cnc(OC)c(C(F)(F)F)c3)c2c1.

What is the InChIKey of (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is PCUQIDOXQBAFLY-AREMUKBSSA-N. The full InChI is InChI=1S/C37H40F3N9O3/c1-4-49(28-9-10-31-29(18-28)33(46-45-31)27-17-30(37(38,39)40)35(52-3)43-19-27)36(51)26-11-14-47(20-26)21-32(50)48-15-12-24(13-16-48)23-5-7-25(8-6-23)34(41)44-22-42-2/h5-10,12,17-19,22,26H,4,11,13-16,20-21H2,1-3H3,(H,45,46)(H2,41,42,44)/t26-/m1/s1.

What are the key properties of (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

(3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 715.78 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-ethyl-N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 154968096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).