3-[(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]propanoic acid

C37H46F3N9O3 — CID 153362262

About 3-[(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]propanoic acid

3-[(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]propanoic acid (PubChem CID 153362262) has the molecular formula C37H46F3N9O3 and a molecular weight of 721.83 g/mol. Its IUPAC name is 3-[(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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(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]propanoic acid
• PubChem CID: 153362262
• Molecular Formula: C37H46F3N9O3
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.37
• IUPAC Name: 3-[(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]propanoic acid
• SMILES: COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCN(CCC(=O)O)C[C@H]5C)cn4)[nH]c23)CCCCC1
• InChI: InChI=1S/C37H46F3N9O3/c1-23-20-48(12-9-31(50)51)13-14-49(23)30-19-41-28(18-42-30)34-45-33-29(47(2)21-36(22-52-3)10-5-4-6-11-36)16-27(44-35(33)46-34)25-15-26(37(38,39)40)32(43-17-25)24-7-8-24/h15-19,23-24H,4-14,20-22H2,1-3H3,(H,50,51)(H,44,45,46)/t23-/m1/s1
• InChIKey: UOQVELLVYOZMAJ-HSZRJFAPSA-N
• XLogP: 6.39
• TPSA: 136.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(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]propanoic acid?

The IUPAC name of 3-[(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]propanoic acid (CID 153362262) is 3-[(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]propanoic acid.

What is the SMILES notation for 3-[(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]propanoic acid?

The canonical SMILES for 3-[(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]propanoic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCN(CCC(=O)O)C[C@H]5C)cn4)[nH]c23)CCCCC1.

What is the InChIKey of 3-[(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]propanoic acid?

The InChIKey is UOQVELLVYOZMAJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H46F3N9O3/c1-23-20-48(12-9-31(50)51)13-14-49(23)30-19-41-28(18-42-30)34-45-33-29(47(2)21-36(22-52-3)10-5-4-6-11-36)16-27(44-35(33)46-34)25-15-26(37(38,39)40)32(43-17-25)24-7-8-24/h15-19,23-24H,4-14,20-22H2,1-3H3,(H,50,51)(H,44,45,46)/t23-/m1/s1.

What are the key properties of 3-[(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]propanoic acid?

3-[(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]propanoic acid has a molecular weight of 721.83 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]propanoic acid is sourced from PubChem (CID 153362262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).