1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one

C29H25F2N7O2S — CID 170746454

About 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746454) has the molecular formula C29H25F2N7O2S and a molecular weight of 573.63 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170746454
• Molecular Formula: C29H25F2N7O2S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.18
• IUPAC Name: 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2ccn3ncnc(Nc4ccc(Oc5nc(-c6cnc(C)c(F)c6)cs5)cc4F)c23)CC1
• InChI: InChI=1S/C29H25F2N7O2S/c1-3-26(39)37-9-6-18(7-10-37)21-8-11-38-27(21)28(33-16-34-38)35-24-5-4-20(13-23(24)31)40-29-36-25(15-41-29)19-12-22(30)17(2)32-14-19/h3-5,8,11-16,18H,1,6-7,9-10H2,2H3,(H,33,34,35)
• InChIKey: HDBWBIDWCHQTSD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 170746454) is 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ccn3ncnc(Nc4ccc(Oc5nc(-c6cnc(C)c(F)c6)cs5)cc4F)c23)CC1.

What is the InChIKey of 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HDBWBIDWCHQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O2S/c1-3-26(39)37-9-6-18(7-10-37)21-8-11-38-27(21)28(33-16-34-38)35-24-5-4-20(13-23(24)31)40-29-36-25(15-41-29)19-12-22(30)17(2)32-14-19/h3-5,8,11-16,18H,1,6-7,9-10H2,2H3,(H,33,34,35).

What are the key properties of 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 573.63 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170746454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).