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

C35H41F3N8O3 — CID 175830370

IUPAC3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOCC1(CN(C)c2ccnc3nc(-c4cnc(C5CNCCC5C(=O)O)cn4)n(-c4cnc(C5CC5)c(C(F)(F)F)c4)c23)CCCC1
InChIInChI=1S/C35H41F3N8O3/c1-3-49-20-34(10-4-5-11-34)19-45(2)28-9-13-40-31-30(28)46(22-14-25(35(36,37)38)29(43-15-22)21-6-7-21)32(44-31)27-18-41-26(17-42-27)24-16-39-12-8-23(24)33(47)48/h9,13-15,17-18,21,23-24,39H,3-8,10-12,16,19-20H2,1-2H3,(H,47,48)
InChIKeyPGHDNLGHTHQCPN-UHFFFAOYSA-N
MW678.76 g/mol
LogP5.98
Rot. Bonds11

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

3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 175830370) has the molecular formula C35H41F3N8O3 and a molecular weight of 678.76 g/mol. Its IUPAC name is 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID175830370
Molecular FormulaC35H41F3N8O3
Molecular Weight678.76 g/mol
Exact Mass678.33
IUPAC Name3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOCC1(CN(C)c2ccnc3nc(-c4cnc(C5CNCCC5C(=O)O)cn4)n(-c4cnc(C5CC5)c(C(F)(F)F)c4)c23)CCCC1
InChIInChI=1S/C35H41F3N8O3/c1-3-49-20-34(10-4-5-11-34)19-45(2)28-9-13-40-31-30(28)46(22-14-25(35(36,37)38)29(43-15-22)21-6-7-21)32(44-31)27-18-41-26(17-42-27)24-16-39-12-8-23(24)33(47)48/h9,13-15,17-18,21,23-24,39H,3-8,10-12,16,19-20H2,1-2H3,(H,47,48)
InChIKeyPGHDNLGHTHQCPN-UHFFFAOYSA-N
XLogP5.98
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]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 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 175830370) is 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCOCC1(CN(C)c2ccnc3nc(-c4cnc(C5CNCCC5C(=O)O)cn4)n(-c4cnc(C5CC5)c(C(F)(F)F)c4)c23)CCCC1.
What is the InChIKey of 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is PGHDNLGHTHQCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N8O3/c1-3-49-20-34(10-4-5-11-34)19-45(2)28-9-13-40-31-30(28)46(22-14-25(35(36,37)38)29(43-15-22)21-6-7-21)32(44-31)27-18-41-26(17-42-27)24-16-39-12-8-23(24)33(47)48/h9,13-15,17-18,21,23-24,39H,3-8,10-12,16,19-20H2,1-2H3,(H,47,48).
What are the key properties of 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid?
3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]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 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[6-cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175830370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).