methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C28H32F3N9O5 — CID 165136059

About methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-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-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 165136059) has the molecular formula C28H32F3N9O5 and a molecular weight of 631.62 g/mol. Its IUPAC name is methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-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-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• PubChem CID: 165136059
• Molecular Formula: C28H32F3N9O5
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.25
• IUPAC Name: methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• SMILES: C=CC(=O)NCC(=O)N1CCCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC)cc4C(F)(F)F)nn3c2)C1
• InChI: InChI=1S/C28H32F3N9O5/c1-3-23(41)33-14-24(42)39-6-4-5-37(17-39)15-18-11-21-26(38-7-9-45-10-8-38)35-25(36-40(21)16-18)19-13-32-22(34-27(43)44-2)12-20(19)28(29,30)31/h3,11-13,16H,1,4-10,14-15,17H2,2H3,(H,33,41)(H,32,34,43)
• InChIKey: SUOLBMITGCXEIA-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 146.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-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-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 165136059) is methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-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-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-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-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is C=CC(=O)NCC(=O)N1CCCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC)cc4C(F)(F)F)nn3c2)C1.

What is the InChIKey of methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The InChIKey is SUOLBMITGCXEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O5/c1-3-23(41)33-14-24(42)39-6-4-5-37(17-39)15-18-11-21-26(38-7-9-45-10-8-38)35-25(36-40(21)16-18)19-13-32-22(34-27(43)44-2)12-20(19)28(29,30)31/h3,11-13,16H,1,4-10,14-15,17H2,2H3,(H,33,41)(H,32,34,43).

What are the key properties of methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-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-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 631.62 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[4-morpholin-4-yl-6-[[3-[2-(prop-2-enoylamino)acetyl]-1,3-diazinan-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 165136059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).