(2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C23H22F4N4O5 — CID 166709102

IUPAC(2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCNC(=O)c1ccc(-c2nc3cc(C(O)C(F)(F)F)ccn3c2C[C@H]2CN(C(=O)O)CCO2)c(F)c1
InChIInChI=1S/C23H22F4N4O5/c1-28-21(33)13-2-3-15(16(24)8-13)19-17(10-14-11-30(22(34)35)6-7-36-14)31-5-4-12(9-18(31)29-19)20(32)23(25,26)27/h2-5,8-9,14,20,32H,6-7,10-11H2,1H3,(H,28,33)(H,34,35)/t14-,20?/m0/s1
InChIKeyXWRWBCPJCZGRHN-PVCZSOGJSA-N
MW510.44 g/mol
LogP3.02
Rot. Bonds5

About (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166709102) has the molecular formula C23H22F4N4O5 and a molecular weight of 510.44 g/mol. Its IUPAC name is (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166709102
Molecular FormulaC23H22F4N4O5
Molecular Weight510.44 g/mol
Exact Mass510.15
IUPAC Name(2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCNC(=O)c1ccc(-c2nc3cc(C(O)C(F)(F)F)ccn3c2C[C@H]2CN(C(=O)O)CCO2)c(F)c1
InChIInChI=1S/C23H22F4N4O5/c1-28-21(33)13-2-3-15(16(24)8-13)19-17(10-14-11-30(22(34)35)6-7-36-14)31-5-4-12(9-18(31)29-19)20(32)23(25,26)27/h2-5,8-9,14,20,32H,6-7,10-11H2,1H3,(H,28,33)(H,34,35)/t14-,20?/m0/s1
InChIKeyXWRWBCPJCZGRHN-PVCZSOGJSA-N
XLogP3.02
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 166709102) is (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is CNC(=O)c1ccc(-c2nc3cc(C(O)C(F)(F)F)ccn3c2C[C@H]2CN(C(=O)O)CCO2)c(F)c1.
What is the InChIKey of (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is XWRWBCPJCZGRHN-PVCZSOGJSA-N. The full InChI is InChI=1S/C23H22F4N4O5/c1-28-21(33)13-2-3-15(16(24)8-13)19-17(10-14-11-30(22(34)35)6-7-36-14)31-5-4-12(9-18(31)29-19)20(32)23(25,26)27/h2-5,8-9,14,20,32H,6-7,10-11H2,1H3,(H,28,33)(H,34,35)/t14-,20?/m0/s1.
What are the key properties of (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 510.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166709102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).