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

C38H42N8O3S — CID 161114801

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

(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 161114801) has the molecular formula C38H42N8O3S and a molecular weight of 690.87 g/mol. Its IUPAC name is (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide
• PubChem CID: 161114801
• Molecular Formula: C38H42N8O3S
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.31
• IUPAC Name: (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide
• SMILES: CS[C@@]1(C(=O)Nc2ccc3c(c2)C(c2ccc(OC(C)C)nc2)=NC3)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
• InChI: InChI=1S/C38H42N8O3S/c1-25(2)49-33-12-10-30(21-39-33)35-32-19-31(11-9-29(32)20-40-35)42-37(48)38(50-4)15-18-45(23-38)22-34(47)46-16-13-27(14-17-46)26-5-7-28(8-6-26)36-41-24-44(3)43-36/h5-13,19,21,24-25H,14-18,20,22-23H2,1-4H3,(H,42,48)/t38-/m0/s1
• InChIKey: JGGJKBZOOMTYPP-LHEWISCISA-N
• XLogP: 5.08
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide (CID 161114801) is (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide is CS[C@@]1(C(=O)Nc2ccc3c(c2)C(c2ccc(OC(C)C)nc2)=NC3)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.

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

The InChIKey is JGGJKBZOOMTYPP-LHEWISCISA-N. The full InChI is InChI=1S/C38H42N8O3S/c1-25(2)49-33-12-10-30(21-39-33)35-32-19-31(11-9-29(32)20-40-35)42-37(48)38(50-4)15-18-45(23-38)22-34(47)46-16-13-27(14-17-46)26-5-7-28(8-6-26)36-41-24-44(3)43-36/h5-13,19,21,24-25H,14-18,20,22-23H2,1-4H3,(H,42,48)/t38-/m0/s1.

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

(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 690.87 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 161114801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).