3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C40H42N8O4S — CID 138540665

About 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 138540665) has the molecular formula C40H42N8O4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 138540665
• Molecular Formula: C40H42N8O4S
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.30
• IUPAC Name: 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnn6c(-c7ccn(C)c7)ccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
• InChI: InChI=1S/C40H42N8O4S/c1-26-9-10-29(21-41-26)36-43-27(2)35(53-36)39(51)46-18-14-31(32(23-46)28-7-5-4-6-8-28)37(49)45-19-15-40(52,16-20-45)24-47-25-42-48-33(11-12-34(48)38(47)50)30-13-17-44(3)22-30/h4-13,17,21-22,25,31-32,52H,14-16,18-20,23-24H2,1-3H3/t31-,32+/m1/s1
• InChIKey: JVVMNHCSAUKYHR-ZWXJPIIXSA-N
• XLogP: 4.94
• TPSA: 130.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 138540665) is 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnn6c(-c7ccn(C)c7)ccc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is JVVMNHCSAUKYHR-ZWXJPIIXSA-N. The full InChI is InChI=1S/C40H42N8O4S/c1-26-9-10-29(21-41-26)36-43-27(2)35(53-36)39(51)46-18-14-31(32(23-46)28-7-5-4-6-8-28)37(49)45-19-15-40(52,16-20-45)24-47-25-42-48-33(11-12-34(48)38(47)50)30-13-17-44(3)22-30/h4-13,17,21-22,25,31-32,52H,14-16,18-20,23-24H2,1-3H3/t31-,32+/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?

3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 730.90 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 138540665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).