5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C31H27F2N7 — CID 58529747

IUPAC5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccc(CN4CCC(F)(F)C4)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C31H27F2N7/c32-31(33)12-13-38(19-31)16-22-6-8-23(9-7-22)28-15-26(29-30(34)35-20-36-40(28)29)24-10-11-25-18-39(37-27(25)14-24)17-21-4-2-1-3-5-21/h1-11,14-15,18,20H,12-13,16-17,19H2,(H2,34,35,36)
InChIKeyVBWMCZHWFSJMDZ-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.88
Rot. Bonds6

About 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529747) has the molecular formula C31H27F2N7 and a molecular weight of 535.60 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529747
Molecular FormulaC31H27F2N7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Name5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccc(CN4CCC(F)(F)C4)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C31H27F2N7/c32-31(33)12-13-38(19-31)16-22-6-8-23(9-7-22)28-15-26(29-30(34)35-20-36-40(28)29)24-10-11-25-18-39(37-27(25)14-24)17-21-4-2-1-3-5-21/h1-11,14-15,18,20H,12-13,16-17,19H2,(H2,34,35,36)
InChIKeyVBWMCZHWFSJMDZ-UHFFFAOYSA-N
XLogP5.88
TPSA77.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529747) is 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3ccc(CN4CCC(F)(F)C4)cc3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VBWMCZHWFSJMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N7/c32-31(33)12-13-38(19-31)16-22-6-8-23(9-7-22)28-15-26(29-30(34)35-20-36-40(28)29)24-10-11-25-18-39(37-27(25)14-24)17-21-4-2-1-3-5-21/h1-11,14-15,18,20H,12-13,16-17,19H2,(H2,34,35,36).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 535.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).