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

C32H37F3N8O3 — CID 150434518

IUPAC1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCC(C)(C)CN(C)c1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nc2nc(-c3cnc(N4CCC(C(=O)O)CC4)cn3)[nH]c12
InChIInChI=1S/C32H37F3N8O3/c1-31(2,17-46-4)16-42(3)24-13-22(20-11-21(18-5-6-18)38-25(12-20)32(33,34)35)39-29-27(24)40-28(41-29)23-14-37-26(15-36-23)43-9-7-19(8-10-43)30(44)45/h11-15,18-19H,5-10,16-17H2,1-4H3,(H,44,45)(H,39,40,41)
InChIKeyHKMAIRUUCRUBGH-UHFFFAOYSA-N
MW638.70 g/mol
LogP5.78
Rot. Bonds10

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

1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 150434518) has the molecular formula C32H37F3N8O3 and a molecular weight of 638.70 g/mol. Its IUPAC name is 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID150434518
Molecular FormulaC32H37F3N8O3
Molecular Weight638.70 g/mol
Exact Mass638.29
IUPAC Name1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCC(C)(C)CN(C)c1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nc2nc(-c3cnc(N4CCC(C(=O)O)CC4)cn3)[nH]c12
InChIInChI=1S/C32H37F3N8O3/c1-31(2,17-46-4)16-42(3)24-13-22(20-11-21(18-5-6-18)38-25(12-20)32(33,34)35)39-29-27(24)40-28(41-29)23-14-37-26(15-36-23)43-9-7-19(8-10-43)30(44)45/h11-15,18-19H,5-10,16-17H2,1-4H3,(H,44,45)(H,39,40,41)
InChIKeyHKMAIRUUCRUBGH-UHFFFAOYSA-N
XLogP5.78
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 150434518) is 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is COCC(C)(C)CN(C)c1cc(-c2cc(C3CC3)nc(C(F)(F)F)c2)nc2nc(-c3cnc(N4CCC(C(=O)O)CC4)cn3)[nH]c12.
What is the InChIKey of 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is HKMAIRUUCRUBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O3/c1-31(2,17-46-4)16-42(3)24-13-22(20-11-21(18-5-6-18)38-25(12-20)32(33,34)35)39-29-27(24)40-28(41-29)23-14-37-26(15-36-23)43-9-7-19(8-10-43)30(44)45/h11-15,18-19H,5-10,16-17H2,1-4H3,(H,44,45)(H,39,40,41).
What are the key properties of 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 638.70 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[(3-methoxy-2,2-dimethylpropyl)-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150434518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).