2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C31H27F2N7O3 — CID 166715560

IUPAC2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCC(C)(C#N)Cn1c(CC2CC=C(c3ncc(F)c(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21
InChIInChI=1S/C31H27F2N7O3/c1-31(2,16-35)17-40-26(37-24-9-10-25(30(41)42)38-28(24)40)12-18-3-6-20(7-4-18)27-36-14-23(33)29(39-27)43-15-21-8-5-19(13-34)11-22(21)32/h5-6,8-11,14,18H,3-4,7,12,15,17H2,1-2H3,(H,41,42)
InChIKeyPYHDNRKZFRJANR-UHFFFAOYSA-N
MW583.60 g/mol
LogP5.62
Rot. Bonds9

About 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166715560) has the molecular formula C31H27F2N7O3 and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID166715560
Molecular FormulaC31H27F2N7O3
Molecular Weight583.60 g/mol
Exact Mass583.21
IUPAC Name2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCC(C)(C#N)Cn1c(CC2CC=C(c3ncc(F)c(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21
InChIInChI=1S/C31H27F2N7O3/c1-31(2,16-35)17-40-26(37-24-9-10-25(30(41)42)38-28(24)40)12-18-3-6-20(7-4-18)27-36-14-23(33)29(39-27)43-15-21-8-5-19(13-34)11-22(21)32/h5-6,8-11,14,18H,3-4,7,12,15,17H2,1-2H3,(H,41,42)
InChIKeyPYHDNRKZFRJANR-UHFFFAOYSA-N
XLogP5.62
TPSA150.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 167435520
2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 155190637
2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 169178197
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166715718
methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 169178228
tert-butyl 4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176905532
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 155190446
2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 155190505
2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190496
3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175490819
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 134611095
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 170938410

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166715560) is 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid is CC(C)(C#N)Cn1c(CC2CC=C(c3ncc(F)c(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21.
What is the InChIKey of 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is PYHDNRKZFRJANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N7O3/c1-31(2,16-35)17-40-26(37-24-9-10-25(30(41)42)38-28(24)40)12-18-3-6-20(7-4-18)27-36-14-23(33)29(39-27)43-15-21-8-5-19(13-34)11-22(21)32/h5-6,8-11,14,18H,3-4,7,12,15,17H2,1-2H3,(H,41,42).
What are the key properties of 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 583.60 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-cyano-2-methylpropyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166715560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).