tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H30N8O3 — CID 170967069

About tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170967069) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 170967069
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1cc(Nc2ncnn3ccc(C4=CCCN(C(=O)OC(C)(C)C)C4)c23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C29H30N8O3/c1-19-14-21(7-8-24(19)39-22-9-12-36-25(15-22)30-17-32-36)34-27-26-23(10-13-37(26)33-18-31-27)20-6-5-11-35(16-20)28(38)40-29(2,3)4/h6-10,12-15,17-18H,5,11,16H2,1-4H3,(H,31,33,34)
• InChIKey: FONNVQAJBVAZBC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 111.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170967069) is tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(Nc2ncnn3ccc(C4=CCCN(C(=O)OC(C)(C)C)C4)c23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FONNVQAJBVAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-19-14-21(7-8-24(19)39-22-9-12-36-25(15-22)30-17-32-36)34-27-26-23(10-13-37(26)33-18-31-27)20-6-5-11-35(16-20)28(38)40-29(2,3)4/h6-10,12-15,17-18H,5,11,16H2,1-4H3,(H,31,33,34).

What are the key properties of tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170967069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).