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

C27H29FN8 — CID 10227907

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H29FN8/c1-29-23-8-10-34(11-9-23)17-20-7-12-35-26(20)27(30-18-32-35)33-24-5-6-25-21(14-24)15-31-36(25)16-19-3-2-4-22(28)13-19/h2-7,12-15,18,23,29H,8-11,16-17H2,1H3,(H,30,32,33)
InChIKeyMLYHNVDOBUQIID-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.19
Rot. Bonds7

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

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10227907) has the molecular formula C27H29FN8 and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID10227907
Molecular FormulaC27H29FN8
Molecular Weight484.58 g/mol
Exact Mass484.25
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H29FN8/c1-29-23-8-10-34(11-9-23)17-20-7-12-35-26(20)27(30-18-32-35)33-24-5-6-25-21(14-24)15-31-36(25)16-19-3-2-4-22(28)13-19/h2-7,12-15,18,23,29H,8-11,16-17H2,1H3,(H,30,32,33)
InChIKeyMLYHNVDOBUQIID-UHFFFAOYSA-N
XLogP4.19
TPSA75.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.19
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-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10227907) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]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-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is MLYHNVDOBUQIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8/c1-29-23-8-10-34(11-9-23)17-20-7-12-35-26(20)27(30-18-32-35)33-24-5-6-25-21(14-24)15-31-36(25)16-19-3-2-4-22(28)13-19/h2-7,12-15,18,23,29H,8-11,16-17H2,1H3,(H,30,32,33).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 484.58 g/mol, XLogP of 4.19, 7 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-[[4-(methylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 10227907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).