N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide

C20H20ClF2N3O2S — CID 91505589

IUPACN-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2ncc(Cl)s2)n(CCOc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H20ClF2N3O2S/c1-12(2)7-13-8-17(19(27)25-20-24-10-18(21)29-20)26(11-13)5-6-28-14-3-4-15(22)16(23)9-14/h3-4,8-12H,5-7H2,1-2H3,(H,24,25,27)
InChIKeyQOQYFOWIEAZMTG-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.41
Rot. Bonds8

About N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide

N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide (PubChem CID 91505589) has the molecular formula C20H20ClF2N3O2S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide
PubChem CID91505589
Molecular FormulaC20H20ClF2N3O2S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2ncc(Cl)s2)n(CCOc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H20ClF2N3O2S/c1-12(2)7-13-8-17(19(27)25-20-24-10-18(21)29-20)26(11-13)5-6-28-14-3-4-15(22)16(23)9-14/h3-4,8-12H,5-7H2,1-2H3,(H,24,25,27)
InChIKeyQOQYFOWIEAZMTG-UHFFFAOYSA-N
XLogP5.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-1-[(3,4-difluorophenyl)methyl]-4-propylpyrrole-2-carboxamide
CID 90807780
N-(5-chloro-1,3-thiazol-2-yl)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carboxamide
CID 89103427
1-[(3-chloro-5-fluorophenyl)methyl]-N-(5-chloro-1,3-thiazol-2-yl)-4-propan-2-ylpyrrole-2-carboxamide
CID 141220824
N-(5-chloro-1,3-thiazol-2-yl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 154797463
1-[2-(2,4-difluorophenyl)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 68771658
ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87418885
N'-(5-chloro-1,3-thiazol-2-yl)-N-[4-fluoro-2-(2-methylpropoxy)phenyl]propanediamide
CID 87230927
4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one
CID 133291718
3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride
CID 120500595
4-bromo-N-(5-bromo-1,3-thiazol-2-yl)-1-propylpyrrole-2-carboxamide
CID 60783539
6-[2-(3,4-difluorophenoxy)ethylamino]-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 133329643
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide
CID 3608845

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide (CID 91505589) is N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide is CC(C)Cc1cc(C(=O)Nc2ncc(Cl)s2)n(CCOc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide?
The InChIKey is QOQYFOWIEAZMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2S/c1-12(2)7-13-8-17(19(27)25-20-24-10-18(21)29-20)26(11-13)5-6-28-14-3-4-15(22)16(23)9-14/h3-4,8-12H,5-7H2,1-2H3,(H,24,25,27).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide?
N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide has a molecular weight of 439.92 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-1-[2-(3,4-difluorophenoxy)ethyl]-4-(2-methylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 91505589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).