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

C35H41F3N8O3 — CID 150325938

IUPAC1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCCC1
InChIInChI=1S/C35H41F3N8O3/c1-3-49-20-34(10-4-5-11-34)19-45(2)27-15-25(23-14-24(35(36,37)38)29(41-16-23)21-6-7-21)42-32-30(27)43-31(44-32)26-17-40-28(18-39-26)46-12-8-22(9-13-46)33(47)48/h14-18,21-22H,3-13,19-20H2,1-2H3,(H,47,48)(H,42,43,44)
InChIKeyGOQKHFIDHBXUNH-UHFFFAOYSA-N
MW678.76 g/mol
LogP6.71
Rot. Bonds11

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

1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 150325938) has the molecular formula C35H41F3N8O3 and a molecular weight of 678.76 g/mol. Its IUPAC name is 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID150325938
Molecular FormulaC35H41F3N8O3
Molecular Weight678.76 g/mol
Exact Mass678.33
IUPAC Name1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCCC1
InChIInChI=1S/C35H41F3N8O3/c1-3-49-20-34(10-4-5-11-34)19-45(2)27-15-25(23-14-24(35(36,37)38)29(41-16-23)21-6-7-21)42-32-30(27)43-31(44-32)26-17-40-28(18-39-26)46-12-8-22(9-13-46)33(47)48/h14-18,21-22H,3-13,19-20H2,1-2H3,(H,47,48)(H,42,43,44)
InChIKeyGOQKHFIDHBXUNH-UHFFFAOYSA-N
XLogP6.71
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]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-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 150325938) is 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]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-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCOCC1(CN(C)c2cc(-c3cnc(C4CC4)c(C(F)(F)F)c3)nc3nc(-c4cnc(N5CCC(C(=O)O)CC5)cn4)[nH]c23)CCCC1.
What is the InChIKey of 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is GOQKHFIDHBXUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N8O3/c1-3-49-20-34(10-4-5-11-34)19-45(2)27-15-25(23-14-24(35(36,37)38)29(41-16-23)21-6-7-21)42-32-30(27)43-31(44-32)26-17-40-28(18-39-26)46-12-8-22(9-13-46)33(47)48/h14-18,21-22H,3-13,19-20H2,1-2H3,(H,47,48)(H,42,43,44).
What are the key properties of 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 678.76 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150325938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).