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

C23H16F3N9 — CID 134608235

IUPAC4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESC[C@H](c1cnn(-c2ccccc2F)c1)c1c(C#N)c(-c2cnc(C(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C23H16F3N9/c1-12(14-9-32-34(10-14)17-5-3-2-4-16(17)24)19-15(6-27)18(20-22(28)31-11-33-35(19)20)13-7-29-23(21(25)26)30-8-13/h2-5,7-12,21H,1H3,(H2,28,31,33)/t12-/m1/s1
InChIKeySAMIUHUFHOUXDH-GFCCVEGCSA-N
MW475.44 g/mol
LogP4.05
Rot. Bonds5

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

4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608235) has the molecular formula C23H16F3N9 and a molecular weight of 475.44 g/mol. Its IUPAC name is 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID134608235
Molecular FormulaC23H16F3N9
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESC[C@H](c1cnn(-c2ccccc2F)c1)c1c(C#N)c(-c2cnc(C(F)F)nc2)c2c(N)ncnn12
InChIInChI=1S/C23H16F3N9/c1-12(14-9-32-34(10-14)17-5-3-2-4-16(17)24)19-15(6-27)18(20-22(28)31-11-33-35(19)20)13-7-29-23(21(25)26)30-8-13/h2-5,7-12,21H,1H3,(H2,28,31,33)/t12-/m1/s1
InChIKeySAMIUHUFHOUXDH-GFCCVEGCSA-N
XLogP4.05
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.05
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-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608235) is 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]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-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is C[C@H](c1cnn(-c2ccccc2F)c1)c1c(C#N)c(-c2cnc(C(F)F)nc2)c2c(N)ncnn12.
What is the InChIKey of 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is SAMIUHUFHOUXDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H16F3N9/c1-12(14-9-32-34(10-14)17-5-3-2-4-16(17)24)19-15(6-27)18(20-22(28)31-11-33-35(19)20)13-7-29-23(21(25)26)30-8-13/h2-5,7-12,21H,1H3,(H2,28,31,33)/t12-/m1/s1.
What are the key properties of 4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
4-amino-5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 475.44 g/mol, XLogP of 4.05, 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-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).