N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C20H16ClF3N8O2S — CID 25153034

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc2c(C(=O)N[C@H](C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncnc2n1C
InChIInChI=1S/C20H16ClF3N8O2S/c1-8(29-18(34)15-14-16(28-7-27-15)32(3)9(2)30-14)19-26-6-12(35-19)17(33)31-13-4-10(20(22,23)24)11(21)5-25-13/h4-8H,1-3H3,(H,29,34)(H,25,31,33)/t8-/m1/s1
InChIKeyVGOOACIWKUJBBY-MRVPVSSYSA-N
MW524.92 g/mol
LogP3.94
Rot. Bonds5

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25153034) has the molecular formula C20H16ClF3N8O2S and a molecular weight of 524.92 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25153034
Molecular FormulaC20H16ClF3N8O2S
Molecular Weight524.92 g/mol
Exact Mass524.08
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc2c(C(=O)N[C@H](C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncnc2n1C
InChIInChI=1S/C20H16ClF3N8O2S/c1-8(29-18(34)15-14-16(28-7-27-15)32(3)9(2)30-14)19-26-6-12(35-19)17(33)31-13-4-10(20(22,23)24)11(21)5-25-13/h4-8H,1-3H3,(H,29,34)(H,25,31,33)/t8-/m1/s1
InChIKeyVGOOACIWKUJBBY-MRVPVSSYSA-N
XLogP3.94
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.92
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25153034) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is Cc1nc2c(C(=O)N[C@H](C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncnc2n1C.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VGOOACIWKUJBBY-MRVPVSSYSA-N. The full InChI is InChI=1S/C20H16ClF3N8O2S/c1-8(29-18(34)15-14-16(28-7-27-15)32(3)9(2)30-14)19-26-6-12(35-19)17(33)31-13-4-10(20(22,23)24)11(21)5-25-13/h4-8H,1-3H3,(H,29,34)(H,25,31,33)/t8-/m1/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 524.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25153034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).