5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C15H18BrF3N4 — CID 138553740

IUPAC5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESC[C@@H](Nc1ncc2c(Br)cc(C3CCCCC3)n2n1)C(F)(F)F
InChIInChI=1S/C15H18BrF3N4/c1-9(15(17,18)19)21-14-20-8-13-11(16)7-12(23(13)22-14)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyFDYCAXFNLZLTHB-SECBINFHSA-N
MW391.24 g/mol
LogP4.90
Rot. Bonds3

About 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 138553740) has the molecular formula C15H18BrF3N4 and a molecular weight of 391.24 g/mol. Its IUPAC name is 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID138553740
Molecular FormulaC15H18BrF3N4
Molecular Weight391.24 g/mol
Exact Mass390.07
IUPAC Name5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESC[C@@H](Nc1ncc2c(Br)cc(C3CCCCC3)n2n1)C(F)(F)F
InChIInChI=1S/C15H18BrF3N4/c1-9(15(17,18)19)21-14-20-8-13-11(16)7-12(23(13)22-14)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyFDYCAXFNLZLTHB-SECBINFHSA-N
XLogP4.90
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 138553740) is 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is C[C@@H](Nc1ncc2c(Br)cc(C3CCCCC3)n2n1)C(F)(F)F.
What is the InChIKey of 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is FDYCAXFNLZLTHB-SECBINFHSA-N. The full InChI is InChI=1S/C15H18BrF3N4/c1-9(15(17,18)19)21-14-20-8-13-11(16)7-12(23(13)22-14)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,21,22)/t9-/m1/s1.
What are the key properties of 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 391.24 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-cyclohexyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 138553740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).