N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole

C28H22ClF2N9S — CID 157303002

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole
SMILESC/C(=N\C#N)N(Cc1ccc(Cl)nc1)CC(F)F.c1cnc(-c2cccc(-c3cnc(-c4cccnc4)s3)n2)nc1
InChIInChI=1S/C17H11N5S.C11H11ClF2N4/c1-5-13(22-14(6-1)16-19-8-3-9-20-16)15-11-21-17(23-15)12-4-2-7-18-10-12;1-8(17-7-15)18(6-11(13)14)5-9-2-3-10(12)16-4-9/h1-11H;2-4,11H,5-6H2,1H3/b;17-8+
InChIKeyBCCUXGXBMPSEME-VHIWSPPWSA-N
MW590.06 g/mol
LogP6.43
Rot. Bonds7

About N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole (PubChem CID 157303002) has the molecular formula C28H22ClF2N9S and a molecular weight of 590.06 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole
PubChem CID157303002
Molecular FormulaC28H22ClF2N9S
Molecular Weight590.06 g/mol
Exact Mass589.14
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole
SMILESC/C(=N\C#N)N(Cc1ccc(Cl)nc1)CC(F)F.c1cnc(-c2cccc(-c3cnc(-c4cccnc4)s3)n2)nc1
InChIInChI=1S/C17H11N5S.C11H11ClF2N4/c1-5-13(22-14(6-1)16-19-8-3-9-20-16)15-11-21-17(23-15)12-4-2-7-18-10-12;1-8(17-7-15)18(6-11(13)14)5-9-2-3-10(12)16-4-9/h1-11H;2-4,11H,5-6H2,1H3/b;17-8+
InChIKeyBCCUXGXBMPSEME-VHIWSPPWSA-N
XLogP6.43
TPSA116.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-(2-Chloro-4-fluorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-propylthiazol-2-amine
CID 52941393
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)thiazol-2-amine
CID 52941436
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-isopropylthiazol-2-amine
CID 52942728
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-ethylthiazol-2-amine
CID 52943899
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-cyclobutylthiazol-2-amine
CID 52943906
(S)-N-sec-butyl-5-(6-(2-chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)thiazol-2-amine
CID 52946367
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-propylthiazol-2-amine
CID 52947439
(R)-N-sec-butyl-5-(6-(2-chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)thiazol-2-amine
CID 52947595
5-(6-(2-chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-N-cyclopropylthiazol-2-amine
CID 52949978
4-[4-(5-Chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 2796225
2-[6-Methyl-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-4-yl]-1,3-thiazole
CID 92553711
2-(4-Chloro-6-phenylthieno(2,3-d)pyrimidin-2-yl)pyridine
CID 3745861

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole (CID 157303002) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole is C/C(=N\C#N)N(Cc1ccc(Cl)nc1)CC(F)F.c1cnc(-c2cccc(-c3cnc(-c4cccnc4)s3)n2)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole?
The InChIKey is BCCUXGXBMPSEME-VHIWSPPWSA-N. The full InChI is InChI=1S/C17H11N5S.C11H11ClF2N4/c1-5-13(22-14(6-1)16-19-8-3-9-20-16)15-11-21-17(23-15)12-4-2-7-18-10-12;1-8(17-7-15)18(6-11(13)14)5-9-2-3-10(12)16-4-9/h1-11H;2-4,11H,5-6H2,1H3/b;17-8+.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole?
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole has a molecular weight of 590.06 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole is sourced from PubChem (CID 157303002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).