tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate

C30H34FN9O3 — CID 160845575

About tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate

tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate (PubChem CID 160845575) has the molecular formula C30H34FN9O3 and a molecular weight of 587.66 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate
• PubChem CID: 160845575
• Molecular Formula: C30H34FN9O3
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.28
• IUPAC Name: tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(Nc2ncnn3ccc(CN4CC[C@@H](NC(=O)OC(C)(C)C)[C@H](F)C4)c23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C30H34FN9O3/c1-19-13-21(5-6-25(19)42-22-8-12-39-26(14-22)32-17-34-39)36-28-27-20(7-11-40(27)35-18-33-28)15-38-10-9-24(23(31)16-38)37-29(41)43-30(2,3)4/h5-8,11-14,17-18,23-24H,9-10,15-16H2,1-4H3,(H,37,41)(H,33,35,36)/t23-,24-/m1/s1
• InChIKey: SACDOAVCGKBMAX-DNQXCXABSA-N
• XLogP: 5.05
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate (CID 160845575) is tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate is Cc1cc(Nc2ncnn3ccc(CN4CC[C@@H](NC(=O)OC(C)(C)C)[C@H](F)C4)c23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate?

The InChIKey is SACDOAVCGKBMAX-DNQXCXABSA-N. The full InChI is InChI=1S/C30H34FN9O3/c1-19-13-21(5-6-25(19)42-22-8-12-39-26(14-22)32-17-34-39)36-28-27-20(7-11-40(27)35-18-33-28)15-38-10-9-24(23(31)16-38)37-29(41)43-30(2,3)4/h5-8,11-14,17-18,23-24H,9-10,15-16H2,1-4H3,(H,37,41)(H,33,35,36)/t23-,24-/m1/s1.

What are the key properties of tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate has a molecular weight of 587.66 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4R)-3-fluoro-1-[[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]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 160845575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).