4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C23H15F4N9 — CID 134518662

IUPAC4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESC[C@@H](c1cnn(-c2ccccc2F)c1)n1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H15F4N9/c1-12(14-9-34-35(10-14)16-5-3-2-4-15(16)24)36-17(6-28)18(19-20(29)32-11-33-21(19)36)13-7-30-22(31-8-13)23(25,26)27/h2-5,7-12H,1H3,(H2,29,32,33)/t12-/m0/s1
InChIKeyCHXHEGXJAHWODR-LBPRGKRZSA-N
MW493.43 g/mol
LogP4.30
Rot. Bonds4

About 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 134518662) has the molecular formula C23H15F4N9 and a molecular weight of 493.43 g/mol. Its IUPAC name is 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID134518662
Molecular FormulaC23H15F4N9
Molecular Weight493.43 g/mol
Exact Mass493.14
IUPAC Name4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESC[C@@H](c1cnn(-c2ccccc2F)c1)n1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H15F4N9/c1-12(14-9-34-35(10-14)16-5-3-2-4-15(16)24)36-17(6-28)18(19-20(29)32-11-33-21(19)36)13-7-30-22(31-8-13)23(25,26)27/h2-5,7-12H,1H3,(H2,29,32,33)/t12-/m0/s1
InChIKeyCHXHEGXJAHWODR-LBPRGKRZSA-N
XLogP4.30
TPSA124.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 134608204
4-amino-7-[(1R)-1-[1-(2,3-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 134518614
4-amino-7-[1-(2,3-difluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 147997770
7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518596
5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518718
7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 148565372
6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518838
4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 134608262
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518630
5-cyclopropyl-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518575
2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 79513311
1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone
CID 154023733

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 134518662) is 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is C[C@@H](c1cnn(-c2ccccc2F)c1)n1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21.
What is the InChIKey of 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CHXHEGXJAHWODR-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H15F4N9/c1-12(14-9-34-35(10-14)16-5-3-2-4-15(16)24)36-17(6-28)18(19-20(29)32-11-33-21(19)36)13-7-30-22(31-8-13)23(25,26)27/h2-5,7-12H,1H3,(H2,29,32,33)/t12-/m0/s1.
What are the key properties of 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 493.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 134518662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).