2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid

C36H44F3N9O3 — CID 153362223

About 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid

2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid (PubChem CID 153362223) has the molecular formula C36H44F3N9O3 and a molecular weight of 707.80 g/mol. Its IUPAC name is 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid
• PubChem CID: 153362223
• Molecular Formula: C36H44F3N9O3
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.35
• IUPAC Name: 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid
• SMILES: COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCN(CC(=O)O)C[C@H]5C)cn4)[nH]c23)CCCCC1
• InChI: InChI=1S/C36H44F3N9O3/c1-22-18-47(19-30(49)50)11-12-48(22)29-17-40-27(16-41-29)33-44-32-28(46(2)20-35(21-51-3)9-5-4-6-10-35)14-26(43-34(32)45-33)24-13-25(36(37,38)39)31(42-15-24)23-7-8-23/h13-17,22-23H,4-12,18-21H2,1-3H3,(H,49,50)(H,43,44,45)/t22-/m1/s1
• InChIKey: BINSMMJCVXYQSQ-JOCHJYFZSA-N
• XLogP: 6.00
• TPSA: 136.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid (CID 153362223) is 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCN(CC(=O)O)C[C@H]5C)cn4)[nH]c23)CCCCC1.

What is the InChIKey of 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?

The InChIKey is BINSMMJCVXYQSQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H44F3N9O3/c1-22-18-47(19-30(49)50)11-12-48(22)29-17-40-27(16-41-29)33-44-32-28(46(2)20-35(21-51-3)9-5-4-6-10-35)14-26(43-34(32)45-33)24-13-25(36(37,38)39)31(42-15-24)23-7-8-23/h13-17,22-23H,4-12,18-21H2,1-3H3,(H,49,50)(H,43,44,45)/t22-/m1/s1.

What are the key properties of 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid?

2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid has a molecular weight of 707.80 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 153362223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).