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

C33H37F3N8O3 — CID 150119159

IUPAC1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cc(C4CC4)nc(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCC1
InChIInChI=1S/C33H37F3N8O3/c1-43(17-32(18-47-2)8-3-9-32)25-14-23(21-12-22(19-4-5-19)39-26(13-21)33(34,35)36)40-30-28(25)41-29(42-30)24-15-38-27(16-37-24)44-10-6-20(7-11-44)31(45)46/h12-16,19-20H,3-11,17-18H2,1-2H3,(H,45,46)(H,40,41,42)
InChIKeyDYWLOKMPEOHKQS-UHFFFAOYSA-N
MW650.71 g/mol
LogP5.93
Rot. Bonds10

About 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-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-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 150119159) has the molecular formula C33H37F3N8O3 and a molecular weight of 650.71 g/mol. Its IUPAC name is 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-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-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID150119159
Molecular FormulaC33H37F3N8O3
Molecular Weight650.71 g/mol
Exact Mass650.29
IUPAC Name1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cc(C4CC4)nc(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCC1
InChIInChI=1S/C33H37F3N8O3/c1-43(17-32(18-47-2)8-3-9-32)25-14-23(21-12-22(19-4-5-19)39-26(13-21)33(34,35)36)40-30-28(25)41-29(42-30)24-15-38-27(16-37-24)44-10-6-20(7-11-44)31(45)46/h12-16,19-20H,3-11,17-18H2,1-2H3,(H,45,46)(H,40,41,42)
InChIKeyDYWLOKMPEOHKQS-UHFFFAOYSA-N
XLogP5.93
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-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-[[1-(methoxymethyl)cyclobutyl]methyl-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-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 150119159) is 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-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-[[1-(methoxymethyl)cyclobutyl]methyl-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-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is COCC1(CN(C)c2cc(-c3cc(C4CC4)nc(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCC1.
What is the InChIKey of 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is DYWLOKMPEOHKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O3/c1-43(17-32(18-47-2)8-3-9-32)25-14-23(21-12-22(19-4-5-19)39-26(13-21)33(34,35)36)40-30-28(25)41-29(42-30)24-15-38-27(16-37-24)44-10-6-20(7-11-44)31(45)46/h12-16,19-20H,3-11,17-18H2,1-2H3,(H,45,46)(H,40,41,42).
What are the key properties of 1-[5-[5-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-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-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 650.71 g/mol, XLogP of 5.93, 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-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150119159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).