N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide

C25H23FN4O4S — CID 71283195

IUPACN-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCSc1ccc([C@@H](O)[C@H](CO)NC(=O)c2ccc(F)c(NC(=O)c3cnc4ccccn34)c2)cc1
InChIInChI=1S/C25H23FN4O4S/c1-35-17-8-5-15(6-9-17)23(32)20(14-31)29-24(33)16-7-10-18(26)19(12-16)28-25(34)21-13-27-22-4-2-3-11-30(21)22/h2-13,20,23,31-32H,14H2,1H3,(H,28,34)(H,29,33)/t20-,23+/m0/s1
InChIKeyPJJKGMDKCICJIN-NZQKXSOJSA-N
MW494.55 g/mol
LogP3.27
Rot. Bonds8

About N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide

N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 71283195) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID71283195
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC NameN-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCSc1ccc([C@@H](O)[C@H](CO)NC(=O)c2ccc(F)c(NC(=O)c3cnc4ccccn34)c2)cc1
InChIInChI=1S/C25H23FN4O4S/c1-35-17-8-5-15(6-9-17)23(32)20(14-31)29-24(33)16-7-10-18(26)19(12-16)28-25(34)21-13-27-22-4-2-3-11-30(21)22/h2-13,20,23,31-32H,14H2,1H3,(H,28,34)(H,29,33)/t20-,23+/m0/s1
InChIKeyPJJKGMDKCICJIN-NZQKXSOJSA-N
XLogP3.27
TPSA115.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 71283195) is N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide is CSc1ccc([C@@H](O)[C@H](CO)NC(=O)c2ccc(F)c(NC(=O)c3cnc4ccccn34)c2)cc1.
What is the InChIKey of N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is PJJKGMDKCICJIN-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-35-17-8-5-15(6-9-17)23(32)20(14-31)29-24(33)16-7-10-18(26)19(12-16)28-25(34)21-13-27-22-4-2-3-11-30(21)22/h2-13,20,23,31-32H,14H2,1H3,(H,28,34)(H,29,33)/t20-,23+/m0/s1.
What are the key properties of N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide?
N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1R,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 71283195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).