methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C32H33F3N10O5 — CID 165135989

About methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 165135989) has the molecular formula C32H33F3N10O5 and a molecular weight of 694.68 g/mol. Its IUPAC name is methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• PubChem CID: 165135989
• Molecular Formula: C32H33F3N10O5
• Molecular Weight: 694.68 g/mol
• Exact Mass: 694.26
• IUPAC Name: methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• SMILES: C=CC(=O)Nc1cc(C(=O)N2CCN(Cc3cc4c(N5CCOCC5)nc(-c5cnc(NC(=O)OC)cc5C(F)(F)F)nn4c3)CC2)ccn1
• InChI: InChI=1S/C32H33F3N10O5/c1-3-27(46)38-25-15-21(4-5-36-25)30(47)44-8-6-42(7-9-44)18-20-14-24-29(43-10-12-50-13-11-43)40-28(41-45(24)19-20)22-17-37-26(39-31(48)49-2)16-23(22)32(33,34)35/h3-5,14-17,19H,1,6-13,18H2,2H3,(H,36,38,46)(H,37,39,48)
• InChIKey: LLTHRTXYACAYRG-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 159.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The IUPAC name of methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 165135989) is methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The canonical SMILES for methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is C=CC(=O)Nc1cc(C(=O)N2CCN(Cc3cc4c(N5CCOCC5)nc(-c5cnc(NC(=O)OC)cc5C(F)(F)F)nn4c3)CC2)ccn1.

What is the InChIKey of methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The InChIKey is LLTHRTXYACAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N10O5/c1-3-27(46)38-25-15-21(4-5-36-25)30(47)44-8-6-42(7-9-44)18-20-14-24-29(43-10-12-50-13-11-43)40-28(41-45(24)19-20)22-17-37-26(39-31(48)49-2)16-23(22)32(33,34)35/h3-5,14-17,19H,1,6-13,18H2,2H3,(H,36,38,46)(H,37,39,48).

What are the key properties of methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 694.68 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 165135989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).