4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

C₃₉H₄₃F₃N₁₀ — CID 171495777

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (PubChem CID 171495777) has the molecular formula C₃₉H₄₃F₃N₁₀ and a molecular weight of 708.84 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• PubChem CID: 171495777
• Molecular Formula: C₃₉H₄₃F₃N₁₀
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.36
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• SMILES: CC.CC.N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C6=CCCC(C(F)(F)F)=C6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C35H31F3N10.2C2H6/c36-35(37,38)24-4-1-3-23(19-24)28-10-11-29-34(44-28)48(33(45-29)27-5-2-15-42-32(27)40)26-8-6-22(7-9-26)21-47-17-13-25(14-18-47)43-30-12-16-41-31(20-39)46-30;2*1-2/h2-3,5-12,15-16,19,25H,1,4,13-14,17-18,21H2,(H2,40,42)(H,41,43,46);2*1-2H3
• InChIKey: NWCOZZRRWRNRJA-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (CID 171495777) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

What is the SMILES notation for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is CC.CC.N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C6=CCCC(C(F)(F)F)=C6)nc54)cc3)CC2)n1.

What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The InChIKey is NWCOZZRRWRNRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N10.2C2H6/c36-35(37,38)24-4-1-3-23(19-24)28-10-11-29-34(44-28)48(33(45-29)27-5-2-15-42-32(27)40)26-8-6-22(7-9-26)21-47-17-13-25(14-18-47)43-30-12-16-41-31(20-39)46-30;2*1-2/h2-3,5-12,15-16,19,25H,1,4,13-14,17-18,21H2,(H2,40,42)(H,41,43,46);2*1-2H3.

What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane has a molecular weight of 708.84 g/mol, XLogP of 8.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is sourced from PubChem (CID 171495777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171495777 — identifiers, structure, computed properties (public domain)

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