2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide

C19H17Cl2F2N5OS — CID 123631455

IUPAC2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide
SMILESNC(=O)C(c1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)[C@@H]1CCCN1
InChIInChI=1S/C19H17Cl2F2N5OS/c20-9-3-1-4-10(21)16(9)28-13(7-12(27-28)17(22)23)14-8-26-19(30-14)15(18(24)29)11-5-2-6-25-11/h1,3-4,7-8,11,15,17,25H,2,5-6H2,(H2,24,29)/t11-,15?/m0/s1
InChIKeyAXIBHSSJEUSION-VPHXOMNUSA-N
MW472.35 g/mol
LogP4.56
Rot. Bonds6

About 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide

2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide (PubChem CID 123631455) has the molecular formula C19H17Cl2F2N5OS and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide
PubChem CID123631455
Molecular FormulaC19H17Cl2F2N5OS
Molecular Weight472.35 g/mol
Exact Mass471.05
IUPAC Name2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide
SMILESNC(=O)C(c1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)[C@@H]1CCCN1
InChIInChI=1S/C19H17Cl2F2N5OS/c20-9-3-1-4-10(21)16(9)28-13(7-12(27-28)17(22)23)14-8-26-19(30-14)15(18(24)29)11-5-2-6-25-11/h1,3-4,7-8,11,15,17,25H,2,5-6H2,(H2,24,29)/t11-,15?/m0/s1
InChIKeyAXIBHSSJEUSION-VPHXOMNUSA-N
XLogP4.56
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

LIMKi3
CID 56965901
Bms-3
CID 73265272
N-[5-[2-(2,6-dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]-2-pyrrolidin-2-ylacetamide
CID 53339310
(S)-N-(5-(1-(2,6-dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)-2-(pyrrolidin-2-yl)acetamide
CID 53303983
N-(5-(1-(2,6-Dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)butyramide
CID 53339309
N-(5-(1-(2,6-Dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)-4-(dimethylamino)butanamide
CID 53339311
4-acetamido-N-[5-[2-(2,6-dichlorophenyl)-5-(difluoromethyl)pyrazol-3-yl]-1,3-thiazol-2-yl]butanamide
CID 87378025
N-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-3-methylpentanamide
CID 123930407
N-[2-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-5-yl]-2-methylpropanamide
CID 102583086

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide?
The IUPAC name of 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide (CID 123631455) is 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide.
What is the SMILES notation for 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide?
The canonical SMILES for 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide is NC(=O)C(c1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)[C@@H]1CCCN1.
What is the InChIKey of 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide?
The InChIKey is AXIBHSSJEUSION-VPHXOMNUSA-N. The full InChI is InChI=1S/C19H17Cl2F2N5OS/c20-9-3-1-4-10(21)16(9)28-13(7-12(27-28)17(22)23)14-8-26-19(30-14)15(18(24)29)11-5-2-6-25-11/h1,3-4,7-8,11,15,17,25H,2,5-6H2,(H2,24,29)/t11-,15?/m0/s1.
What are the key properties of 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide?
2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide has a molecular weight of 472.35 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(2,6-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]-2-[(2S)-pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 123631455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).