2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide

C37H42N10O3S — CID 90942924

About 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide

2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide (PubChem CID 90942924) has the molecular formula C37H42N10O3S and a molecular weight of 706.88 g/mol. Its IUPAC name is 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide
• PubChem CID: 90942924
• Molecular Formula: C37H42N10O3S
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.32
• IUPAC Name: 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide
• SMILES: CSC1(CC(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4nc(N)n[nH]4)cc3)CC2)C1
• InChI: InChI=1S/C37H42N10O3S/c1-23(2)50-32-11-8-27(20-39-32)34-29-18-28(9-10-30(29)42-43-34)40-31(48)19-37(51-3)14-17-46(22-37)21-33(49)47-15-12-25(13-16-47)24-4-6-26(7-5-24)35-41-36(38)45-44-35/h4-12,18,20,23H,13-17,19,21-22H2,1-3H3,(H,40,48)(H,42,43)(H3,38,41,44,45)
• InChIKey: JSPBFOSDNOMZKG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 171.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide?

The IUPAC name of 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide (CID 90942924) is 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide.

What is the SMILES notation for 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide?

The canonical SMILES for 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide is CSC1(CC(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4nc(N)n[nH]4)cc3)CC2)C1.

What is the InChIKey of 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide?

The InChIKey is JSPBFOSDNOMZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N10O3S/c1-23(2)50-32-11-8-27(20-39-32)34-29-18-28(9-10-30(29)42-43-34)40-31(48)19-37(51-3)14-17-46(22-37)21-33(49)47-15-12-25(13-16-47)24-4-6-26(7-5-24)35-41-36(38)45-44-35/h4-12,18,20,23H,13-17,19,21-22H2,1-3H3,(H,40,48)(H,42,43)(H3,38,41,44,45).

What are the key properties of 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide?

2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide has a molecular weight of 706.88 g/mol, XLogP of 5.23, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidin-3-yl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]acetamide is sourced from PubChem (CID 90942924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).