N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide

C25H22F2N4O3S — CID 123742977

IUPACN-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCCC(F)(F)c1ccc(C(C)(O)c2cccc(-n3ccc(NC(=O)c4cscn4)cc3=O)n2)cc1
InChIInChI=1S/C25H22F2N4O3S/c1-3-25(26,27)17-9-7-16(8-10-17)24(2,34)20-5-4-6-21(30-20)31-12-11-18(13-22(31)32)29-23(33)19-14-35-15-28-19/h4-15,34H,3H2,1-2H3,(H,29,33)
InChIKeyPJEIIZXPDGOXSV-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.70
Rot. Bonds7

About N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide

N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 123742977) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID123742977
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC NameN-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCCC(F)(F)c1ccc(C(C)(O)c2cccc(-n3ccc(NC(=O)c4cscn4)cc3=O)n2)cc1
InChIInChI=1S/C25H22F2N4O3S/c1-3-25(26,27)17-9-7-16(8-10-17)24(2,34)20-5-4-6-21(30-20)31-12-11-18(13-22(31)32)29-23(33)19-14-35-15-28-19/h4-15,34H,3H2,1-2H3,(H,29,33)
InChIKeyPJEIIZXPDGOXSV-UHFFFAOYSA-N
XLogP4.70
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
CID 24958115
3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-(2-(pyridin-2-ylamino)thiazol-5-ylthio)picolinamide
CID 24958492
2-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-5-{[5-(1-hydroxy-1-methylethyl)-6-methylpyridin-2-yl]amino}-1,3-thiazole-4-carboxamide
CID 44623103
2-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 44623177
2-[4-(1-Hydroxy-1-methylethyl)phenyl]-5-{[6-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-2-yl]amino}-1,3-thiazole-4-carboxamide
CID 45101871
2-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-5-{[6-(2-hydroxy-1-morpholin-4-ylethyl)pyridin-2-yl]amino}-1,3-thiazole-4-carboxamide
CID 45101938
2-[2-Fluoro-4-(1-hydroxy-1-methylethyl)phenyl]-5-{[6-(2-hydroxy-1-morpholin-4-ylethyl)pyridin-2-yl]amino}-1,3-thiazole-4-carboxamide
CID 45101999
2-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-5-{[5-(1-hydroxy-1-methylethyl)pyridin-2-yl]amino}-1,3-thiazole-4-carboxamide
CID 57482804
3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 59200339
3-fluoro-N-[(2S)-2-hydroxy-2-phenylpentyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 59200359
3-fluoro-N-[(2R)-2-hydroxy-2-phenylpentyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 59200418
4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
CID 59200428

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide (CID 123742977) is N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide is CCC(F)(F)c1ccc(C(C)(O)c2cccc(-n3ccc(NC(=O)c4cscn4)cc3=O)n2)cc1.
What is the InChIKey of N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PJEIIZXPDGOXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-3-25(26,27)17-9-7-16(8-10-17)24(2,34)20-5-4-6-21(30-20)31-12-11-18(13-22(31)32)29-23(33)19-14-35-15-28-19/h4-15,34H,3H2,1-2H3,(H,29,33).
What are the key properties of N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide?
N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[1-[4-(1,1-difluoropropyl)phenyl]-1-hydroxyethyl]-2-pyridinyl]-2-oxo-4-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123742977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).