N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide

C22H17F2N3O3S — CID 123810250

IUPACN-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCC(C)c1nc(NC(=O)c2ccccn2)sc1C1(Cc2c(F)cccc2F)C(=O)C1=O
InChIInChI=1S/C22H17F2N3O3S/c1-11(2)16-19(31-21(26-16)27-20(30)15-8-3-4-9-25-15)22(17(28)18(22)29)10-12-13(23)6-5-7-14(12)24/h3-9,11H,10H2,1-2H3,(H,26,27,30)
InChIKeyFZCXPVCIFZKOME-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.82
Rot. Bonds6

About N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide

N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide (PubChem CID 123810250) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide
PubChem CID123810250
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC NameN-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCC(C)c1nc(NC(=O)c2ccccn2)sc1C1(Cc2c(F)cccc2F)C(=O)C1=O
InChIInChI=1S/C22H17F2N3O3S/c1-11(2)16-19(31-21(26-16)27-20(30)15-8-3-4-9-25-15)22(17(28)18(22)29)10-12-13(23)6-5-7-14(12)24/h3-9,11H,10H2,1-2H3,(H,26,27,30)
InChIKeyFZCXPVCIFZKOME-UHFFFAOYSA-N
XLogP3.82
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 790259
N-(4-Pyridin-2-yl-thiazol-2-yl)-benzamide
CID 4119262
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)nicotinamide
CID 804510
2-(4-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 2660463
2-Fluoro-N-[4-(Pyridin-4-Yl)-1,3-Thiazol-2-Yl]benzamide
CID 10402473
(3-fluorophenyl)-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862157
1-(4-{[4-(Pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)ethanone
CID 972912
2-fluoro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 3267821
2-(2-fluorophenyl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 16387386
4-acetamido-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2460890
4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732
2-(methylsulfanyl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2526359

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide (CID 123810250) is N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide is CC(C)c1nc(NC(=O)c2ccccn2)sc1C1(Cc2c(F)cccc2F)C(=O)C1=O.
What is the InChIKey of N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is FZCXPVCIFZKOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c1-11(2)16-19(31-21(26-16)27-20(30)15-8-3-4-9-25-15)22(17(28)18(22)29)10-12-13(23)6-5-7-14(12)24/h3-9,11H,10H2,1-2H3,(H,26,27,30).
What are the key properties of N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[(2,6-difluorophenyl)methyl]-2,3-dioxocyclopropyl]-4-propan-2-yl-1,3-thiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 123810250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).