4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C22H13F4N9 — CID 134608254

IUPAC4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn2c1Cc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C22H13F4N9/c23-15-3-1-2-4-16(15)34-10-12(7-32-34)5-17-14(6-27)18(19-20(28)31-11-33-35(17)19)13-8-29-21(30-9-13)22(24,25)26/h1-4,7-11H,5H2,(H2,28,31,33)
InChIKeyVOFPXZYNHTZROI-UHFFFAOYSA-N
MW479.40 g/mol
LogP3.57
Rot. Bonds4

About 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608254) has the molecular formula C22H13F4N9 and a molecular weight of 479.40 g/mol. Its IUPAC name is 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID134608254
Molecular FormulaC22H13F4N9
Molecular Weight479.40 g/mol
Exact Mass479.12
IUPAC Name4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn2c1Cc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C22H13F4N9/c23-15-3-1-2-4-16(15)34-10-12(7-32-34)5-17-14(6-27)18(19-20(28)31-11-33-35(17)19)13-8-29-21(30-9-13)22(24,25)26/h1-4,7-11H,5H2,(H2,28,31,33)
InChIKeyVOFPXZYNHTZROI-UHFFFAOYSA-N
XLogP3.57
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608254) is 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is N#Cc1c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn2c1Cc1cnn(-c2ccccc2F)c1.
What is the InChIKey of 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is VOFPXZYNHTZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N9/c23-15-3-1-2-4-16(15)34-10-12(7-32-34)5-17-14(6-27)18(19-20(28)31-11-33-35(17)19)13-8-29-21(30-9-13)22(24,25)26/h1-4,7-11H,5H2,(H2,28,31,33).
What are the key properties of 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 479.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).