tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate

C24H28FN7O2 — CID 118018760

IUPACtert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccn3ncnc(Nc4cc(C#N)ccc4F)c23)CC1
InChIInChI=1S/C24H28FN7O2/c1-24(2,3)34-23(33)29-18-7-9-31(10-8-18)14-17-6-11-32-21(17)22(27-15-28-32)30-20-12-16(13-26)4-5-19(20)25/h4-6,11-12,15,18H,7-10,14H2,1-3H3,(H,29,33)(H,27,28,30)
InChIKeyMPUXGEMGXLCMTI-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 118018760) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
PubChem CID118018760
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Nametert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccn3ncnc(Nc4cc(C#N)ccc4F)c23)CC1
InChIInChI=1S/C24H28FN7O2/c1-24(2,3)34-23(33)29-18-7-9-31(10-8-18)14-17-6-11-32-21(17)22(27-15-28-32)30-20-12-16(13-26)4-5-19(20)25/h4-6,11-12,15,18H,7-10,14H2,1-3H3,(H,29,33)(H,27,28,30)
InChIKeyMPUXGEMGXLCMTI-UHFFFAOYSA-N
XLogP3.97
TPSA107.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate (CID 118018760) is tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccn3ncnc(Nc4cc(C#N)ccc4F)c23)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is MPUXGEMGXLCMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-24(2,3)34-23(33)29-18-7-9-31(10-8-18)14-17-6-11-32-21(17)22(27-15-28-32)30-20-12-16(13-26)4-5-19(20)25/h4-6,11-12,15,18H,7-10,14H2,1-3H3,(H,29,33)(H,27,28,30).
What are the key properties of tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 465.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(5-cyano-2-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 118018760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).