3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C33H40F3N9O3 — CID 146242154

IUPAC3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOCC(C)(C)CN(C)c1cc(-c2cnc(C3CC3)c(C(F)(F)F)c2)nc2nc(-c3cnc(N4CCN(CCC(=O)O)CC4)cn3)[nH]c12
InChIInChI=1S/C33H40F3N9O3/c1-32(2,19-48-4)18-43(3)25-14-23(21-13-22(33(34,35)36)28(39-15-21)20-5-6-20)40-31-29(25)41-30(42-31)24-16-38-26(17-37-24)45-11-9-44(10-12-45)8-7-27(46)47/h13-17,20H,5-12,18-19H2,1-4H3,(H,46,47)(H,40,41,42)
InChIKeyBZPAWRDQFDMWOL-UHFFFAOYSA-N
MW667.74 g/mol
LogP5.08
Rot. Bonds12

About 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 146242154) has the molecular formula C33H40F3N9O3 and a molecular weight of 667.74 g/mol. Its IUPAC name is 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID146242154
Molecular FormulaC33H40F3N9O3
Molecular Weight667.74 g/mol
Exact Mass667.32
IUPAC Name3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOCC(C)(C)CN(C)c1cc(-c2cnc(C3CC3)c(C(F)(F)F)c2)nc2nc(-c3cnc(N4CCN(CCC(=O)O)CC4)cn3)[nH]c12
InChIInChI=1S/C33H40F3N9O3/c1-32(2,19-48-4)18-43(3)25-14-23(21-13-22(33(34,35)36)28(39-15-21)20-5-6-20)40-31-29(25)41-30(42-31)24-16-38-26(17-37-24)45-11-9-44(10-12-45)8-7-27(46)47/h13-17,20H,5-12,18-19H2,1-4H3,(H,46,47)(H,40,41,42)
InChIKeyBZPAWRDQFDMWOL-UHFFFAOYSA-N
XLogP5.08
TPSA136.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 146242154) is 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is COCC(C)(C)CN(C)c1cc(-c2cnc(C3CC3)c(C(F)(F)F)c2)nc2nc(-c3cnc(N4CCN(CCC(=O)O)CC4)cn3)[nH]c12.
What is the InChIKey of 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is BZPAWRDQFDMWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N9O3/c1-32(2,19-48-4)18-43(3)25-14-23(21-13-22(33(34,35)36)28(39-15-21)20-5-6-20)40-31-29(25)41-30(42-31)24-16-38-26(17-37-24)45-11-9-44(10-12-45)8-7-27(46)47/h13-17,20H,5-12,18-19H2,1-4H3,(H,46,47)(H,40,41,42).
What are the key properties of 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 667.74 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146242154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).