methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C29H33F4N9O5 — CID 165136020

About methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 165136020) has the molecular formula C29H33F4N9O5 and a molecular weight of 663.63 g/mol. Its IUPAC name is methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• PubChem CID: 165136020
• Molecular Formula: C29H33F4N9O5
• Molecular Weight: 663.63 g/mol
• Exact Mass: 663.25
• IUPAC Name: methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• SMILES: C=C(F)C(=O)NCC(=O)N1CCN(Cc2cc3c(N4CCOC[C@@H]4C)nc(-c4cnc(NC(=O)OC)cc4C(F)(F)F)nn3c2)CC1
• InChI: InChI=1S/C29H33F4N9O5/c1-17-16-47-9-8-41(17)26-22-10-19(14-39-4-6-40(7-5-39)24(43)13-35-27(44)18(2)30)15-42(22)38-25(37-26)20-12-34-23(36-28(45)46-3)11-21(20)29(31,32)33/h10-12,15,17H,2,4-9,13-14,16H2,1,3H3,(H,35,44)(H,34,36,45)/t17-/m0/s1
• InChIKey: AKTIOXAQUOFMTI-KRWDZBQOSA-N
• XLogP: 2.46
• TPSA: 146.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	2.46
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-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The IUPAC name of methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 165136020) is methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The canonical SMILES for methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is C=C(F)C(=O)NCC(=O)N1CCN(Cc2cc3c(N4CCOC[C@@H]4C)nc(-c4cnc(NC(=O)OC)cc4C(F)(F)F)nn3c2)CC1.

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

The InChIKey is AKTIOXAQUOFMTI-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H33F4N9O5/c1-17-16-47-9-8-41(17)26-22-10-19(14-39-4-6-40(7-5-39)24(43)13-35-27(44)18(2)30)15-42(22)38-25(37-26)20-12-34-23(36-28(45)46-3)11-21(20)29(31,32)33/h10-12,15,17H,2,4-9,13-14,16H2,1,3H3,(H,35,44)(H,34,36,45)/t17-/m0/s1.

What are the key properties of methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 663.63 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[6-[[4-[2-(2-fluoroprop-2-enoylamino)acetyl]piperazin-1-yl]methyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 165136020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).