2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide

C20H16ClF2N7OS — CID 166101790

IUPAC2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2nc(C(=O)NCc3ccccc3)cs2)n1
InChIInChI=1S/C20H16ClF2N7OS/c21-15-7-13(27-20(24)28-15)17-12(9-30(29-17)19(22)23)6-16-26-14(10-32-16)18(31)25-8-11-4-2-1-3-5-11/h1-5,7,9-10,19H,6,8H2,(H,25,31)(H2,24,27,28)
InChIKeyJDJPJTDIAWCUND-UHFFFAOYSA-N
MW475.91 g/mol
LogP3.95
Rot. Bonds7

About 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide

2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide (PubChem CID 166101790) has the molecular formula C20H16ClF2N7OS and a molecular weight of 475.91 g/mol. Its IUPAC name is 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide
PubChem CID166101790
Molecular FormulaC20H16ClF2N7OS
Molecular Weight475.91 g/mol
Exact Mass475.08
IUPAC Name2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2nc(C(=O)NCc3ccccc3)cs2)n1
InChIInChI=1S/C20H16ClF2N7OS/c21-15-7-13(27-20(24)28-15)17-12(9-30(29-17)19(22)23)6-16-26-14(10-32-16)18(31)25-8-11-4-2-1-3-5-11/h1-5,7,9-10,19H,6,8H2,(H,25,31)(H2,24,27,28)
InChIKeyJDJPJTDIAWCUND-UHFFFAOYSA-N
XLogP3.95
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,5-dichloropyridin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 10048470
N-(4-chlorophenyl)-2-[(4-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-2-yl}pyrimidin-2-yl)sulfanyl]acetamide
CID 2821293
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-anilino-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836262
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836332
N-[2-(3-chlorophenyl)ethyl]-2-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 59757793
US9777000, Example 2.29
CID 90383082
US9777000, Example 2.28
CID 90383087
US9777000, Example 5.17
CID 90383090
US9777000, Example 5.32
CID 90383101
US9777000, Example 5.29
CID 90383121
US9777000, Example 5.33
CID 90383138
US9777000, Example 2.2
CID 90383180

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide (CID 166101790) is 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2nc(C(=O)NCc3ccccc3)cs2)n1.
What is the InChIKey of 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide?
The InChIKey is JDJPJTDIAWCUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N7OS/c21-15-7-13(27-20(24)28-15)17-12(9-30(29-17)19(22)23)6-16-26-14(10-32-16)18(31)25-8-11-4-2-1-3-5-11/h1-5,7,9-10,19H,6,8H2,(H,25,31)(H2,24,27,28).
What are the key properties of 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide?
2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide has a molecular weight of 475.91 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-N-benzyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166101790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).