2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide

C25H27FN4O3 — CID 157312763

IUPAC2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide
SMILESCC1=NC(c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(C)cc4)C[C@H]3F)c(C(N)=O)c2)=CC1
InChIInChI=1S/C25H27FN4O3/c1-15-3-6-17(7-4-15)11-23(31)30-10-9-22(20(26)14-30)33-25-19(24(27)32)12-18(13-28-25)21-8-5-16(2)29-21/h3-4,6-8,12-13,20,22H,5,9-11,14H2,1-2H3,(H2,27,32)/t20-,22+/m1/s1
InChIKeyBDFRMYWOEGUBKN-IRLDBZIGSA-N
MW450.51 g/mol
LogP3.25
Rot. Bonds6

About 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide

2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide (PubChem CID 157312763) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide
PubChem CID157312763
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide
SMILESCC1=NC(c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(C)cc4)C[C@H]3F)c(C(N)=O)c2)=CC1
InChIInChI=1S/C25H27FN4O3/c1-15-3-6-17(7-4-15)11-23(31)30-10-9-22(20(26)14-30)33-25-19(24(27)32)12-18(13-28-25)21-8-5-16(2)29-21/h3-4,6-8,12-13,20,22H,5,9-11,14H2,1-2H3,(H2,27,32)/t20-,22+/m1/s1
InChIKeyBDFRMYWOEGUBKN-IRLDBZIGSA-N
XLogP3.25
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(3H-pyrrol-5-yl)pyridine-3-carboxamide
CID 160901595
2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)pyridine-3-carboxamide
CID 118189709
2-[(4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 144867148
3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide
CID 162595812
2-[(4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-hydroxybenzamide
CID 144999069
2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-(2-hydroxy-2-methylpropoxy)benzamide
CID 118665613
2-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-5-[2-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyridine-3-carboxamide
CID 160996950
5-[2-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 140814417
2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]imidazol-4-yl]pyridine-3-carboxamide
CID 156701245
(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid
CID 118167851
2-[(3R,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 140814436
2-[(3R,4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-[1-[4-[[1-hydroxy-5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]butyl]imidazol-4-yl]pyridine-3-carboxamide
CID 167380397

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide (CID 157312763) is 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide is CC1=NC(c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(C)cc4)C[C@H]3F)c(C(N)=O)c2)=CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide?
The InChIKey is BDFRMYWOEGUBKN-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-15-3-6-17(7-4-15)11-23(31)30-10-9-22(20(26)14-30)33-25-19(24(27)32)12-18(13-28-25)21-8-5-16(2)29-21/h3-4,6-8,12-13,20,22H,5,9-11,14H2,1-2H3,(H2,27,32)/t20-,22+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide?
2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(2-methyl-3H-pyrrol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 157312763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).