N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C27H28FN7O — CID 67411544

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CCCCN6)c45)ccc32)c1
InChIInChI=1S/C27H28FN7O/c28-22-5-3-4-19(12-22)15-35-25-8-7-23(13-21(25)14-31-35)33-27-26-20(9-11-34(26)32-18-30-27)16-36-17-24-6-1-2-10-29-24/h3-5,7-9,11-14,18,24,29H,1-2,6,10,15-17H2,(H,30,32,33)
InChIKeyPXGRRINCZHKUEU-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.67
Rot. Bonds8

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 67411544) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID67411544
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CCCCN6)c45)ccc32)c1
InChIInChI=1S/C27H28FN7O/c28-22-5-3-4-19(12-22)15-35-25-8-7-23(13-21(25)14-31-35)33-27-26-20(9-11-34(26)32-18-30-27)16-36-17-24-6-1-2-10-29-24/h3-5,7-9,11-14,18,24,29H,1-2,6,10,15-17H2,(H,30,32,33)
InChIKeyPXGRRINCZHKUEU-UHFFFAOYSA-N
XLogP4.67
TPSA81.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 67411544) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CCCCN6)c45)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PXGRRINCZHKUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c28-22-5-3-4-19(12-22)15-35-25-8-7-23(13-21(25)14-31-35)33-27-26-20(9-11-34(26)32-18-30-27)16-36-17-24-6-1-2-10-29-24/h3-5,7-9,11-14,18,24,29H,1-2,6,10,15-17H2,(H,30,32,33).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 485.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-2-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 67411544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).