N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide

C21H15F3N6O3S — CID 70871238

IUPACN-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2nccnc2c1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
InChIInChI=1S/C21H15F3N6O3S/c1-10(29-18(32)11-2-3-13-14(6-11)26-5-4-25-13)20-28-9-16(34-20)19(33)30-17-7-12(21(22,23)24)15(31)8-27-17/h2-10,31H,1H3,(H,29,32)(H,27,30,33)/t10-/m1/s1
InChIKeyWUWMRGIRXRIEGN-SNVBAGLBSA-N
MW488.45 g/mol
LogP3.95
Rot. Bonds5

About N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide

N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 70871238) has the molecular formula C21H15F3N6O3S and a molecular weight of 488.45 g/mol. Its IUPAC name is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID70871238
Molecular FormulaC21H15F3N6O3S
Molecular Weight488.45 g/mol
Exact Mass488.09
IUPAC NameN-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2nccnc2c1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
InChIInChI=1S/C21H15F3N6O3S/c1-10(29-18(32)11-2-3-13-14(6-11)26-5-4-25-13)20-28-9-16(34-20)19(33)30-17-7-12(21(22,23)24)15(31)8-27-17/h2-10,31H,1H3,(H,29,32)(H,27,30,33)/t10-/m1/s1
InChIKeyWUWMRGIRXRIEGN-SNVBAGLBSA-N
XLogP3.95
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide (CID 70871238) is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1ccc2nccnc2c1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1.
What is the InChIKey of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is WUWMRGIRXRIEGN-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H15F3N6O3S/c1-10(29-18(32)11-2-3-13-14(6-11)26-5-4-25-13)20-28-9-16(34-20)19(33)30-17-7-12(21(22,23)24)15(31)8-27-17/h2-10,31H,1H3,(H,29,32)(H,27,30,33)/t10-/m1/s1.
What are the key properties of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 488.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(quinoxaline-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70871238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).