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

C27H28FN7O — CID 10195705

IUPAC5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCC(OCc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H28FN7O/c28-21-3-1-2-18(12-21)15-35-25-9-6-23(13-20(25)14-31-35)33-27-26-19(10-11-34(26)32-17-30-27)16-36-24-7-4-22(29)5-8-24/h1-3,6,9-14,17,22,24H,4-5,7-8,15-16,29H2,(H,30,32,33)
InChIKeyPMVQTXAIOVBQQF-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.80
Rot. Bonds7

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

5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10195705) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID10195705
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC Name5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCC(OCc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C27H28FN7O/c28-21-3-1-2-18(12-21)15-35-25-9-6-23(13-20(25)14-31-35)33-27-26-19(10-11-34(26)32-17-30-27)16-36-24-7-4-22(29)5-8-24/h1-3,6,9-14,17,22,24H,4-5,7-8,15-16,29H2,(H,30,32,33)
InChIKeyPMVQTXAIOVBQQF-UHFFFAOYSA-N
XLogP4.80
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10195705) is 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCC(OCc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PMVQTXAIOVBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c28-21-3-1-2-18(12-21)15-35-25-9-6-23(13-20(25)14-31-35)33-27-26-19(10-11-34(26)32-17-30-27)16-36-24-7-4-22(29)5-8-24/h1-3,6,9-14,17,22,24H,4-5,7-8,15-16,29H2,(H,30,32,33).
What are the key properties of 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 485.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminocyclohexyl)oxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 10195705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).