N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C36H39N9O3S — CID 86281853

About N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 86281853) has the molecular formula C36H39N9O3S and a molecular weight of 677.84 g/mol. Its IUPAC name is N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 86281853
• Molecular Formula: C36H39N9O3S
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.29
• IUPAC Name: N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: CCOc1ccc(-c2n[nH]c3ccc(NC(=O)C4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)cn1
• InChI: InChI=1S/C36H39N9O3S/c1-4-48-31-12-9-27(20-37-31)33-29-19-28(10-11-30(29)40-41-33)39-35(47)36(49-3)15-18-44(22-36)21-32(46)45-16-13-25(14-17-45)24-5-7-26(8-6-24)34-38-23-43(2)42-34/h5-13,19-20,23H,4,14-18,21-22H2,1-3H3,(H,39,47)(H,40,41)
• InChIKey: MUOZPSIQFRLUDN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 86281853) is N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is CCOc1ccc(-c2n[nH]c3ccc(NC(=O)C4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)cn1.

What is the InChIKey of N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is MUOZPSIQFRLUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N9O3S/c1-4-48-31-12-9-27(20-37-31)33-29-19-28(10-11-30(29)40-41-33)39-35(47)36(49-3)15-18-44(22-36)21-32(46)45-16-13-25(14-17-45)24-5-7-26(8-6-24)34-38-23-43(2)42-34/h5-13,19-20,23H,4,14-18,21-22H2,1-3H3,(H,39,47)(H,40,41).

What are the key properties of N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 677.84 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 86281853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).