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

C26H27FN8 — CID 10116123

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CNC6CCNCC6)c45)ccc32)c1
InChIInChI=1S/C26H27FN8/c27-21-3-1-2-18(12-21)16-35-24-5-4-23(13-20(24)15-31-35)33-26-25-19(8-11-34(25)32-17-30-26)14-29-22-6-9-28-10-7-22/h1-5,8,11-13,15,17,22,28-29H,6-7,9-10,14,16H2,(H,30,32,33)
InChIKeyBFBSQOKQECCEPF-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.85
Rot. Bonds7

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

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10116123) has the molecular formula C26H27FN8 and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID10116123
Molecular FormulaC26H27FN8
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CNC6CCNCC6)c45)ccc32)c1
InChIInChI=1S/C26H27FN8/c27-21-3-1-2-18(12-21)16-35-24-5-4-23(13-20(24)15-31-35)33-26-25-19(8-11-34(25)32-17-30-26)14-29-22-6-9-28-10-7-22/h1-5,8,11-13,15,17,22,28-29H,6-7,9-10,14,16H2,(H,30,32,33)
InChIKeyBFBSQOKQECCEPF-UHFFFAOYSA-N
XLogP3.85
TPSA84.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
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-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10116123) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]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-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CNC6CCNCC6)c45)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is BFBSQOKQECCEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8/c27-21-3-1-2-18(12-21)16-35-24-5-4-23(13-20(24)15-31-35)33-26-25-19(8-11-34(25)32-17-30-26)14-29-22-6-9-28-10-7-22/h1-5,8,11-13,15,17,22,28-29H,6-7,9-10,14,16H2,(H,30,32,33).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 470.56 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 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-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 10116123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).