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

C23H15F5N10 — CID 134518614

About 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

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 (PubChem CID 134518614) has the molecular formula C23H15F5N10 and a molecular weight of 526.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 134518614
• Molecular Formula: C23H15F5N10
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.14
• IUPAC Name: 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
• SMILES: CC[C@H](c1cn(-c2cccc(F)c2F)nn1)n1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
• InChI: InChI=1S/C23H15F5N10/c1-2-14(13-9-37(36-35-13)15-5-3-4-12(24)19(15)25)38-16(6-29)17(18-20(30)33-10-34-21(18)38)11-7-31-22(32-8-11)23(26,27)28/h3-5,7-10,14H,2H2,1H3,(H2,30,33,34)/t14-/m1/s1
• InChIKey: XJXSVTQJZHVXMC-CQSZACIVSA-N
• XLogP: 4.22
• TPSA: 137.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H](c1cn(-c2cccc(F)c2F)nn1)n1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21.

What is the InChIKey of 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?

The InChIKey is XJXSVTQJZHVXMC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H15F5N10/c1-2-14(13-9-37(36-35-13)15-5-3-4-12(24)19(15)25)38-16(6-29)17(18-20(30)33-10-34-21(18)38)11-7-31-22(32-8-11)23(26,27)28/h3-5,7-10,14H,2H2,1H3,(H2,30,33,34)/t14-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 526.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134518614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).