(3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol

C29H33N7O — CID 58529724

IUPAC(3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol
SMILESNc1ncnn2c(CCCCN3CCC[C@@H](O)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C29H33N7O/c30-29-28-26(22-11-12-23-18-35(33-27(23)15-22)17-21-7-2-1-3-8-21)16-24(36(28)32-20-31-29)9-4-5-13-34-14-6-10-25(37)19-34/h1-3,7-8,11-12,15-16,18,20,25,37H,4-6,9-10,13-14,17,19H2,(H2,30,31,32)/t25-/m1/s1
InChIKeyFVBBGGCHZJXNLE-RUZDIDTESA-N
MW495.63 g/mol
LogP4.16
Rot. Bonds8

About (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol

(3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol (PubChem CID 58529724) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol
PubChem CID58529724
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name(3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol
SMILESNc1ncnn2c(CCCCN3CCC[C@@H](O)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C29H33N7O/c30-29-28-26(22-11-12-23-18-35(33-27(23)15-22)17-21-7-2-1-3-8-21)16-24(36(28)32-20-31-29)9-4-5-13-34-14-6-10-25(37)19-34/h1-3,7-8,11-12,15-16,18,20,25,37H,4-6,9-10,13-14,17,19H2,(H2,30,31,32)/t25-/m1/s1
InChIKeyFVBBGGCHZJXNLE-RUZDIDTESA-N
XLogP4.16
TPSA97.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol?
The IUPAC name of (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol (CID 58529724) is (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol is Nc1ncnn2c(CCCCN3CCC[C@@H](O)C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol?
The InChIKey is FVBBGGCHZJXNLE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33N7O/c30-29-28-26(22-11-12-23-18-35(33-27(23)15-22)17-21-7-2-1-3-8-21)16-24(36(28)32-20-31-29)9-4-5-13-34-14-6-10-25(37)19-34/h1-3,7-8,11-12,15-16,18,20,25,37H,4-6,9-10,13-14,17,19H2,(H2,30,31,32)/t25-/m1/s1.
What are the key properties of (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol?
(3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol has a molecular weight of 495.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol is sourced from PubChem (CID 58529724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).