4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C32H33F5N6O3 — CID 172745835

IUPAC4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cc(F)cc(C(F)(F)F)c3)nc3nc(-c4ccc(N5CCC(F)(C(=O)O)CC5)nc4)[nH]c23)CCC1
InChIInChI=1S/C32H33F5N6O3/c1-42(17-30(18-46-2)6-3-7-30)24-15-23(20-12-21(32(35,36)37)14-22(33)13-20)39-28-26(24)40-27(41-28)19-4-5-25(38-16-19)43-10-8-31(34,9-11-43)29(44)45/h4-5,12-16H,3,6-11,17-18H2,1-2H3,(H,44,45)(H,39,40,41)
InChIKeyJSCKHGZRKITXDJ-UHFFFAOYSA-N
MW644.65 g/mol
LogP6.49
Rot. Bonds9

About 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid

4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 172745835) has the molecular formula C32H33F5N6O3 and a molecular weight of 644.65 g/mol. Its IUPAC name is 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID172745835
Molecular FormulaC32H33F5N6O3
Molecular Weight644.65 g/mol
Exact Mass644.25
IUPAC Name4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOCC1(CN(C)c2cc(-c3cc(F)cc(C(F)(F)F)c3)nc3nc(-c4ccc(N5CCC(F)(C(=O)O)CC5)nc4)[nH]c23)CCC1
InChIInChI=1S/C32H33F5N6O3/c1-42(17-30(18-46-2)6-3-7-30)24-15-23(20-12-21(32(35,36)37)14-22(33)13-20)39-28-26(24)40-27(41-28)19-4-5-25(38-16-19)43-10-8-31(34,9-11-43)29(44)45/h4-5,12-16H,3,6-11,17-18H2,1-2H3,(H,44,45)(H,39,40,41)
InChIKeyJSCKHGZRKITXDJ-UHFFFAOYSA-N
XLogP6.49
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 172745835) is 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid is COCC1(CN(C)c2cc(-c3cc(F)cc(C(F)(F)F)c3)nc3nc(-c4ccc(N5CCC(F)(C(=O)O)CC5)nc4)[nH]c23)CCC1.
What is the InChIKey of 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JSCKHGZRKITXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F5N6O3/c1-42(17-30(18-46-2)6-3-7-30)24-15-23(20-12-21(32(35,36)37)14-22(33)13-20)39-28-26(24)40-27(41-28)19-4-5-25(38-16-19)43-10-8-31(34,9-11-43)29(44)45/h4-5,12-16H,3,6-11,17-18H2,1-2H3,(H,44,45)(H,39,40,41).
What are the key properties of 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 644.65 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[5-[5-[3-fluoro-5-(trifluoromethyl)phenyl]-7-[[1-(methoxymethyl)cyclobutyl]methyl-methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 172745835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).