1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile

C₂₁H₁₆F₃N₇ — CID 156837761

About 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile

1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile (PubChem CID 156837761) has the molecular formula C₂₁H₁₆F₃N₇ and a molecular weight of 423.40 g/mol. Its IUPAC name is 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile
• PubChem CID: 156837761
• Molecular Formula: C₂₁H₁₆F₃N₇
• Molecular Weight: 423.40 g/mol
• Exact Mass: 423.14
• IUPAC Name: 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile
• SMILES: N#Cc1cn(C2CCc3ccccc3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)cn1
• InChI: InChI=1S/C21H16F3N7/c22-21(23,24)17-7-15-19(29-17)26-10-27-20(15)30-18-14-4-2-1-3-12(14)5-6-16(18)31-9-13(8-25)28-11-31/h1-4,7,9-11,16,18H,5-6H2,(H2,26,27,29,30)
• InChIKey: DNICPQXUKXHALG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 95.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.40
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile?

The IUPAC name of 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile (CID 156837761) is 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile.

What is the SMILES notation for 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile?

The canonical SMILES for 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile is N#Cc1cn(C2CCc3ccccc3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)cn1.

What is the InChIKey of 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile?

The InChIKey is DNICPQXUKXHALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7/c22-21(23,24)17-7-15-19(29-17)26-10-27-20(15)30-18-14-4-2-1-3-12(14)5-6-16(18)31-9-13(8-25)28-11-31/h1-4,7,9-11,16,18H,5-6H2,(H2,26,27,29,30).

What are the key properties of 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile?

1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile has a molecular weight of 423.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]imidazole-4-carbonitrile is sourced from PubChem (CID 156837761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156837761 — identifiers, structure, computed properties (public domain)

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