4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C29H25F3N10O — CID 171494049

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171494049) has the molecular formula C29H25F3N10O and a molecular weight of 586.58 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171494049
• Molecular Formula: C29H25F3N10O
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.22
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(OC(F)(F)F)nc54)cc3)CC2)n1
• InChI: InChI=1S/C29H25F3N10O/c30-29(31,32)43-25-8-7-22-28(40-25)42(27(38-22)21-2-1-12-36-26(21)34)20-5-3-18(4-6-20)17-41-14-10-19(11-15-41)37-23-9-13-35-24(16-33)39-23/h1-9,12-13,19H,10-11,14-15,17H2,(H2,34,36)(H,35,37,39)
• InChIKey: RDTNBFMTIWCJPX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 143.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171494049) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(OC(F)(F)F)nc54)cc3)CC2)n1.

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

The InChIKey is RDTNBFMTIWCJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N10O/c30-29(31,32)43-25-8-7-22-28(40-25)42(27(38-22)21-2-1-12-36-26(21)34)20-5-3-18(4-6-20)17-41-14-10-19(11-15-41)37-23-9-13-35-24(16-33)39-23/h1-9,12-13,19H,10-11,14-15,17H2,(H2,34,36)(H,35,37,39).

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 586.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(trifluoromethoxy)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171494049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).