tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate

C24H27ClF3N5O3 — CID 178114448

About tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 178114448) has the molecular formula C24H27ClF3N5O3 and a molecular weight of 525.96 g/mol. Its IUPAC name is tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
• PubChem CID: 178114448
• Molecular Formula: C24H27ClF3N5O3
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.18
• IUPAC Name: tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
• SMILES: Cc1c(C2CC=C(C(F)(F)F)CC2NC(=O)OC(C)(C)C)cn2nc(Cl)nc(NCc3ccco3)c12
• InChI: InChI=1S/C24H27ClF3N5O3/c1-13-17(12-33-19(13)20(31-21(25)32-33)29-11-15-6-5-9-35-15)16-8-7-14(24(26,27)28)10-18(16)30-22(34)36-23(2,3)4/h5-7,9,12,16,18H,8,10-11H2,1-4H3,(H,30,34)(H,29,31,32)
• InChIKey: QAZNVLPGTFCFAH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate (CID 178114448) is tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is Cc1c(C2CC=C(C(F)(F)F)CC2NC(=O)OC(C)(C)C)cn2nc(Cl)nc(NCc3ccco3)c12.

What is the InChIKey of tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?

The InChIKey is QAZNVLPGTFCFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O3/c1-13-17(12-33-19(13)20(31-21(25)32-33)29-11-15-6-5-9-35-15)16-8-7-14(24(26,27)28)10-18(16)30-22(34)36-23(2,3)4/h5-7,9,12,16,18H,8,10-11H2,1-4H3,(H,30,34)(H,29,31,32).

What are the key properties of tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate?

tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 525.96 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 178114448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).