3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid

C38H46F3N7O3 — CID 150574781

IUPAC3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4ccc(N5CCN(CCC(=O)O)CC5)cc4)[nH]c23)CCCCC1
InChIInChI=1S/C38H46F3N7O3/c1-46(23-37(24-51-2)13-4-3-5-14-37)31-21-30(27-20-29(38(39,40)41)33(42-22-27)25-6-7-25)43-36-34(31)44-35(45-36)26-8-10-28(11-9-26)48-18-16-47(17-19-48)15-12-32(49)50/h8-11,20-22,25H,3-7,12-19,23-24H2,1-2H3,(H,49,50)(H,43,44,45)
InChIKeyIMOQTLSXGRDVQA-UHFFFAOYSA-N
MW705.83 g/mol
LogP7.21
Rot. Bonds12

About 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid

3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid (PubChem CID 150574781) has the molecular formula C38H46F3N7O3 and a molecular weight of 705.83 g/mol. Its IUPAC name is 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid
PubChem CID150574781
Molecular FormulaC38H46F3N7O3
Molecular Weight705.83 g/mol
Exact Mass705.36
IUPAC Name3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid
SMILESCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4ccc(N5CCN(CCC(=O)O)CC5)cc4)[nH]c23)CCCCC1
InChIInChI=1S/C38H46F3N7O3/c1-46(23-37(24-51-2)13-4-3-5-14-37)31-21-30(27-20-29(38(39,40)41)33(42-22-27)25-6-7-25)43-36-34(31)44-35(45-36)26-8-10-28(11-9-26)48-18-16-47(17-19-48)15-12-32(49)50/h8-11,20-22,25H,3-7,12-19,23-24H2,1-2H3,(H,49,50)(H,43,44,45)
InChIKeyIMOQTLSXGRDVQA-UHFFFAOYSA-N
XLogP7.21
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.83
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid (CID 150574781) is 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid is COCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4ccc(N5CCN(CCC(=O)O)CC5)cc4)[nH]c23)CCCCC1.
What is the InChIKey of 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid?
The InChIKey is IMOQTLSXGRDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N7O3/c1-46(23-37(24-51-2)13-4-3-5-14-37)31-21-30(27-20-29(38(39,40)41)33(42-22-27)25-6-7-25)43-36-34(31)44-35(45-36)26-8-10-28(11-9-26)48-18-16-47(17-19-48)15-12-32(49)50/h8-11,20-22,25H,3-7,12-19,23-24H2,1-2H3,(H,49,50)(H,43,44,45).
What are the key properties of 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid?
3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid has a molecular weight of 705.83 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(methoxymethyl)cyclohexyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 150574781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).