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

C22H14F3N9 — CID 134608176

IUPAC4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(-c2cnc(C(F)F)nc2)c2c(N)ncnn2c1Cc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C22H14F3N9/c23-15-3-1-2-4-16(15)33-10-12(7-31-33)5-17-14(6-26)18(19-21(27)30-11-32-34(17)19)13-8-28-22(20(24)25)29-9-13/h1-4,7-11,20H,5H2,(H2,27,30,32)
InChIKeyFGKQBFYFWGJJEW-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.49
Rot. Bonds5

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

4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608176) has the molecular formula C22H14F3N9 and a molecular weight of 461.41 g/mol. Its IUPAC name is 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID134608176
Molecular FormulaC22H14F3N9
Molecular Weight461.41 g/mol
Exact Mass461.13
IUPAC Name4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(-c2cnc(C(F)F)nc2)c2c(N)ncnn2c1Cc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C22H14F3N9/c23-15-3-1-2-4-16(15)33-10-12(7-31-33)5-17-14(6-26)18(19-21(27)30-11-32-34(17)19)13-8-28-22(20(24)25)29-9-13/h1-4,7-11,20H,5H2,(H2,27,30,32)
InChIKeyFGKQBFYFWGJJEW-UHFFFAOYSA-N
XLogP3.49
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608176) is 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is N#Cc1c(-c2cnc(C(F)F)nc2)c2c(N)ncnn2c1Cc1cnn(-c2ccccc2F)c1.
What is the InChIKey of 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is FGKQBFYFWGJJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N9/c23-15-3-1-2-4-16(15)33-10-12(7-31-33)5-17-14(6-26)18(19-21(27)30-11-32-34(17)19)13-8-28-22(20(24)25)29-9-13/h1-4,7-11,20H,5H2,(H2,27,30,32).
What are the key properties of 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 461.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).