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

C23H17F5N10 — CID 147997770

IUPAC4-amino-7-[1-(2,3-difluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCC(C(/C=N/c1cccc(F)c1F)=NN)n1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H17F5N10/c1-2-15(14(37-31)9-32-13-5-3-4-12(24)19(13)25)38-16(6-29)17(18-20(30)35-10-36-21(18)38)11-7-33-22(34-8-11)23(26,27)28/h3-5,7-10,15H,2,31H2,1H3,(H2,30,35,36)/b32-9+,37-14?
InChIKeyKULGKDMSOBHVMR-TUMWIBOASA-N
MW528.45 g/mol
LogP4.31
Rot. Bonds6

About 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

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 (PubChem CID 147997770) has the molecular formula C23H17F5N10 and a molecular weight of 528.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-7-[1-(2,3-difluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID147997770
Molecular FormulaC23H17F5N10
Molecular Weight528.45 g/mol
Exact Mass528.16
IUPAC Name4-amino-7-[1-(2,3-difluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCC(C(/C=N/c1cccc(F)c1F)=NN)n1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H17F5N10/c1-2-15(14(37-31)9-32-13-5-3-4-12(24)19(13)25)38-16(6-29)17(18-20(30)35-10-36-21(18)38)11-7-33-22(34-8-11)23(26,27)28/h3-5,7-10,15H,2,31H2,1H3,(H2,30,35,36)/b32-9+,37-14?
InChIKeyKULGKDMSOBHVMR-TUMWIBOASA-N
XLogP4.31
TPSA157.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C(/C=N/c1cccc(F)c1F)=NN)n1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is KULGKDMSOBHVMR-TUMWIBOASA-N. The full InChI is InChI=1S/C23H17F5N10/c1-2-15(14(37-31)9-32-13-5-3-4-12(24)19(13)25)38-16(6-29)17(18-20(30)35-10-36-21(18)38)11-7-33-22(34-8-11)23(26,27)28/h3-5,7-10,15H,2,31H2,1H3,(H2,30,35,36)/b32-9+,37-14?.
What are the key properties of 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?
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 has a molecular weight of 528.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147997770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).