N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C22H19ClF2N6OS — CID 167452006

IUPACN-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(CNC(=O)c1nnc(-c2ccc(F)cc2F)s1)(c1cnn(C)c1)c1cccc(Cl)n1
InChIInChI=1S/C22H19ClF2N6OS/c1-3-22(13-10-27-31(2)11-13,17-5-4-6-18(23)28-17)12-26-19(32)21-30-29-20(33-21)15-8-7-14(24)9-16(15)25/h4-11H,3,12H2,1-2H3,(H,26,32)
InChIKeyWNTJMFBXJDNXKJ-UHFFFAOYSA-N
MW488.95 g/mol
LogP4.39
Rot. Bonds7

About N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide

N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 167452006) has the molecular formula C22H19ClF2N6OS and a molecular weight of 488.95 g/mol. Its IUPAC name is N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID167452006
Molecular FormulaC22H19ClF2N6OS
Molecular Weight488.95 g/mol
Exact Mass488.10
IUPAC NameN-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(CNC(=O)c1nnc(-c2ccc(F)cc2F)s1)(c1cnn(C)c1)c1cccc(Cl)n1
InChIInChI=1S/C22H19ClF2N6OS/c1-3-22(13-10-27-31(2)11-13,17-5-4-6-18(23)28-17)12-26-19(32)21-30-29-20(33-21)15-8-7-14(24)9-16(15)25/h4-11H,3,12H2,1-2H3,(H,26,32)
InChIKeyWNTJMFBXJDNXKJ-UHFFFAOYSA-N
XLogP4.39
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 168934073
N-[2-(2,5-dichloro-1,3-thiazol-4-yl)-2-(1-methylpyrazol-4-yl)propyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 168934091
1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide
CID 177169501
5-fluoro-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111664836
N-[2-(4-cyano-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propyl]-2-(2,4-difluorophenyl)tetrazole-5-carboxamide
CID 177043584
N-[2-(6-cyclopropyl-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-1-(2,4-difluorophenyl)triazole-4-carboxamide
CID 171488960
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
N-[2-(4,5-dichloro-1,3-thiazol-2-yl)-2-(1-methylpyrazol-4-yl)propyl]-1-(2-fluorophenyl)triazole-4-carboxamide
CID 177043581
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-[4-(1,5-dimethylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
CID 168934023
1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458897
N-(2-amino-2-ethylbutyl)-2,4-difluorobenzamide
CID 81483936

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 167452006) is N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCC(CNC(=O)c1nnc(-c2ccc(F)cc2F)s1)(c1cnn(C)c1)c1cccc(Cl)n1.
What is the InChIKey of N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WNTJMFBXJDNXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6OS/c1-3-22(13-10-27-31(2)11-13,17-5-4-6-18(23)28-17)12-26-19(32)21-30-29-20(33-21)15-8-7-14(24)9-16(15)25/h4-11H,3,12H2,1-2H3,(H,26,32).
What are the key properties of N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 488.95 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 167452006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).