2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

C29H31FN4O3S — CID 137419318

IUPAC2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESC=C(C)/C=C\C=C(\c1nc(NC(=O)Cc2ccc(Oc3ncccc3C(N)=O)c(F)c2)sc1C)[C@H](C)CC
InChIInChI=1S/C29H31FN4O3S/c1-6-18(4)21(10-7-9-17(2)3)26-19(5)38-29(34-26)33-25(35)16-20-12-13-24(23(30)15-20)37-28-22(27(31)36)11-8-14-32-28/h7-15,18H,2,6,16H2,1,3-5H3,(H2,31,36)(H,33,34,35)/b9-7-,21-10+/t18-/m1/s1
InChIKeyOICWCSUMUICSCA-WFOAZJBMSA-N
MW534.66 g/mol
LogP6.62
Rot. Bonds11

About 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (PubChem CID 137419318) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
PubChem CID137419318
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESC=C(C)/C=C\C=C(\c1nc(NC(=O)Cc2ccc(Oc3ncccc3C(N)=O)c(F)c2)sc1C)[C@H](C)CC
InChIInChI=1S/C29H31FN4O3S/c1-6-18(4)21(10-7-9-17(2)3)26-19(5)38-29(34-26)33-25(35)16-20-12-13-24(23(30)15-20)37-28-22(27(31)36)11-8-14-32-28/h7-15,18H,2,6,16H2,1,3-5H3,(H2,31,36)(H,33,34,35)/b9-7-,21-10+/t18-/m1/s1
InChIKeyOICWCSUMUICSCA-WFOAZJBMSA-N
XLogP6.62
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[4-[2-[[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 137408503
2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 137419492
2-[4-[2-[[5-(3,5-dimethylpyrazolidin-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 164607382
2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 164607387
2-[2-fluoro-4-[2-oxo-2-[(1-propan-2-ylbenzimidazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 137408529
2-[4-[2-[[1-(2,2-difluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 137408509
2-[2-fluoro-4-[2-oxo-2-[[1-(1,2,2-trifluoroethyl)pyrazol-3-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 175514474
2-[2-fluoro-4-[2-oxo-2-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 142516274
2-[2-fluoro-4-[2-oxo-2-[[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 137408485
2-[2-chloro-4-[2-[1-(2-methylphenyl)ethenylamino]prop-2-enyl]phenoxy]pyridine-3-carboxamide;ethane
CID 142516320
2-[4-[(3-acetyl-2-pyridinyl)oxy]-3-fluorophenyl]-N-(5-pyrazin-2-yl-4H-pyrazol-3-yl)acetamide
CID 164607384
2-[2-fluoro-4-[2-[[7-(2-hydroxy-2-methylpropoxy)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
CID 170186887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (CID 137419318) is 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is C=C(C)/C=C\C=C(\c1nc(NC(=O)Cc2ccc(Oc3ncccc3C(N)=O)c(F)c2)sc1C)[C@H](C)CC.
What is the InChIKey of 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The InChIKey is OICWCSUMUICSCA-WFOAZJBMSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-6-18(4)21(10-7-9-17(2)3)26-19(5)38-29(34-26)33-25(35)16-20-12-13-24(23(30)15-20)37-28-22(27(31)36)11-8-14-32-28/h7-15,18H,2,6,16H2,1,3-5H3,(H2,31,36)(H,33,34,35)/b9-7-,21-10+/t18-/m1/s1.
What are the key properties of 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 137419318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).