(3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid

C23H23F3N4O3 — CID 175171398

IUPAC(3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)O)CCC2F)c(F)c1
InChIInChI=1S/C23H23F3N4O3/c1-12-3-6-30-18(10-14-11-29(23(32)33)5-4-15(14)24)21(28-19(30)7-12)20-16(25)8-13(9-17(20)26)22(31)27-2/h3,6-9,14-15H,4-5,10-11H2,1-2H3,(H,27,31)(H,32,33)/t14-,15?/m0/s1
InChIKeyNTTBJURQRLQRMD-MLCCFXAWSA-N
MW460.46 g/mol
LogP3.83
Rot. Bonds4

About (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid

(3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 175171398) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid
PubChem CID175171398
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name(3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)O)CCC2F)c(F)c1
InChIInChI=1S/C23H23F3N4O3/c1-12-3-6-30-18(10-14-11-29(23(32)33)5-4-15(14)24)21(28-19(30)7-12)20-16(25)8-13(9-17(20)26)22(31)27-2/h3,6-9,14-15H,4-5,10-11H2,1-2H3,(H,27,31)(H,32,33)/t14-,15?/m0/s1
InChIKeyNTTBJURQRLQRMD-MLCCFXAWSA-N
XLogP3.83
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid (CID 175171398) is (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid is CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)O)CCC2F)c(F)c1.
What is the InChIKey of (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is NTTBJURQRLQRMD-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-12-3-6-30-18(10-14-11-29(23(32)33)5-4-15(14)24)21(28-19(30)7-12)20-16(25)8-13(9-17(20)26)22(31)27-2/h3,6-9,14-15H,4-5,10-11H2,1-2H3,(H,27,31)(H,32,33)/t14-,15?/m0/s1.
What are the key properties of (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid?
(3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 460.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175171398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).