(1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol

C26H26FN7O2 — CID 11684530

IUPAC(1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol
SMILESN[C@@H]1CC[C@@H](Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C[C@H]1O
InChIInChI=1S/C26H26FN7O2/c27-18-3-1-2-16(10-18)14-34-22-7-4-19(11-17(22)13-30-34)32-26-25-24(8-9-33(25)31-15-29-26)36-20-5-6-21(28)23(35)12-20/h1-4,7-11,13,15,20-21,23,35H,5-6,12,14,28H2,(H,29,31,32)/t20-,21-,23-/m1/s1
InChIKeyFWIMEDCMGUMLPT-MQSCRBSSSA-N
MW487.54 g/mol
LogP3.63
Rot. Bonds6

About (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol

(1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol (PubChem CID 11684530) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol
PubChem CID11684530
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name(1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol
SMILESN[C@@H]1CC[C@@H](Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C[C@H]1O
InChIInChI=1S/C26H26FN7O2/c27-18-3-1-2-16(10-18)14-34-22-7-4-19(11-17(22)13-30-34)32-26-25-24(8-9-33(25)31-15-29-26)36-20-5-6-21(28)23(35)12-20/h1-4,7-11,13,15,20-21,23,35H,5-6,12,14,28H2,(H,29,31,32)/t20-,21-,23-/m1/s1
InChIKeyFWIMEDCMGUMLPT-MQSCRBSSSA-N
XLogP3.63
TPSA115.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol?
The IUPAC name of (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol (CID 11684530) is (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol.
What is the SMILES notation for (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol?
The canonical SMILES for (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol is N[C@@H]1CC[C@@H](Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C[C@H]1O.
What is the InChIKey of (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol?
The InChIKey is FWIMEDCMGUMLPT-MQSCRBSSSA-N. The full InChI is InChI=1S/C26H26FN7O2/c27-18-3-1-2-16(10-18)14-34-22-7-4-19(11-17(22)13-30-34)32-26-25-24(8-9-33(25)31-15-29-26)36-20-5-6-21(28)23(35)12-20/h1-4,7-11,13,15,20-21,23,35H,5-6,12,14,28H2,(H,29,31,32)/t20-,21-,23-/m1/s1.
What are the key properties of (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol?
(1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol has a molecular weight of 487.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-amino-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 11684530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).