4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile

C33H25F4N11 — CID 177316819

About 4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile

4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 177316819) has the molecular formula C33H25F4N11 and a molecular weight of 651.63 g/mol. Its IUPAC name is 4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile
• PubChem CID: 177316819
• Molecular Formula: C33H25F4N11
• Molecular Weight: 651.63 g/mol
• Exact Mass: 651.22
• IUPAC Name: 4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(N2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(F)cn6)nc54)cc3)[C@H](C(F)(F)F)C2)n1
• InChI: InChI=1S/C33H25F4N11/c34-21-5-8-24(42-17-21)25-9-10-26-32(43-25)48(31(44-26)23-2-1-12-41-30(23)39)22-6-3-20(4-7-22)18-46-14-15-47(19-27(46)33(35,36)37)29-11-13-40-28(16-38)45-29/h1-13,17,27H,14-15,18-19H2,(H2,39,41)/t27-/m0/s1
• InChIKey: LESDUWBMBMUXRW-MHZLTWQESA-N
• XLogP: 5.18
• TPSA: 138.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile (CID 177316819) is 4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(F)cn6)nc54)cc3)[C@H](C(F)(F)F)C2)n1.

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

The InChIKey is LESDUWBMBMUXRW-MHZLTWQESA-N. The full InChI is InChI=1S/C33H25F4N11/c34-21-5-8-24(42-17-21)25-9-10-26-32(43-25)48(31(44-26)23-2-1-12-41-30(23)39)22-6-3-20(4-7-22)18-46-14-15-47(19-27(46)33(35,36)37)29-11-13-40-28(16-38)45-29/h1-13,17,27H,14-15,18-19H2,(H2,39,41)/t27-/m0/s1.

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

4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 651.63 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177316819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).