1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol

C28H32FN5O3 — CID 56945613

IUPAC1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
SMILESCOc1cc(C2CCN(CC(O)CF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C28H32FN5O3/c1-36-26-6-4-3-5-23(26)25-10-8-21-17-30-28(32-34(21)25)31-24-9-7-20(15-27(24)37-2)19-11-13-33(14-12-19)18-22(35)16-29/h3-10,15,17,19,22,35H,11-14,16,18H2,1-2H3,(H,31,32)
InChIKeyPURNBEBZVYETFI-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.67
Rot. Bonds9

About 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol

1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol (PubChem CID 56945613) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
PubChem CID56945613
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
SMILESCOc1cc(C2CCN(CC(O)CF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C28H32FN5O3/c1-36-26-6-4-3-5-23(26)25-10-8-21-17-30-28(32-34(21)25)31-24-9-7-20(15-27(24)37-2)19-11-13-33(14-12-19)18-22(35)16-29/h3-10,15,17,19,22,35H,11-14,16,18H2,1-2H3,(H,31,32)
InChIKeyPURNBEBZVYETFI-UHFFFAOYSA-N
XLogP4.67
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol (CID 56945613) is 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol is COc1cc(C2CCN(CC(O)CF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol?
The InChIKey is PURNBEBZVYETFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-36-26-6-4-3-5-23(26)25-10-8-21-17-30-28(32-34(21)25)31-24-9-7-20(15-27(24)37-2)19-11-13-33(14-12-19)18-22(35)16-29/h3-10,15,17,19,22,35H,11-14,16,18H2,1-2H3,(H,31,32).
What are the key properties of 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol?
1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol has a molecular weight of 505.59 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 56945613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).