7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C19H17BrClF3N4O — CID 178114420

IUPAC7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C2CC=C(C(F)(F)F)CC2)c(Br)n2nc(Cl)nc(NCc3ccco3)c12
InChIInChI=1S/C19H17BrClF3N4O/c1-10-14(11-4-6-12(7-5-11)19(22,23)24)16(20)28-15(10)17(26-18(21)27-28)25-9-13-3-2-8-29-13/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,25,26,27)
InChIKeyVQVWKHHNLLQSJB-UHFFFAOYSA-N
MW489.72 g/mol
LogP6.41
Rot. Bonds4

About 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114420) has the molecular formula C19H17BrClF3N4O and a molecular weight of 489.72 g/mol. Its IUPAC name is 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114420
Molecular FormulaC19H17BrClF3N4O
Molecular Weight489.72 g/mol
Exact Mass488.02
IUPAC Name7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C2CC=C(C(F)(F)F)CC2)c(Br)n2nc(Cl)nc(NCc3ccco3)c12
InChIInChI=1S/C19H17BrClF3N4O/c1-10-14(11-4-6-12(7-5-11)19(22,23)24)16(20)28-15(10)17(26-18(21)27-28)25-9-13-3-2-8-29-13/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,25,26,27)
InChIKeyVQVWKHHNLLQSJB-UHFFFAOYSA-N
XLogP6.41
TPSA55.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114420) is 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1c(C2CC=C(C(F)(F)F)CC2)c(Br)n2nc(Cl)nc(NCc3ccco3)c12.
What is the InChIKey of 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VQVWKHHNLLQSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3N4O/c1-10-14(11-4-6-12(7-5-11)19(22,23)24)16(20)28-15(10)17(26-18(21)27-28)25-9-13-3-2-8-29-13/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,25,26,27).
What are the key properties of 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 489.72 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methyl-6-[4-(trifluoromethyl)cyclohex-3-en-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).