N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide

C19H17F3N6O4S2 — CID 167034877

IUPACN-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(NCc1cc(NS(=O)(=O)C2CC2)ccn1)c1ncc(-c2cncc(OCC(F)(F)F)n2)s1
InChIInChI=1S/C19H17F3N6O4S2/c20-19(21,22)10-32-16-9-23-7-14(27-16)15-8-26-18(33-15)17(29)25-6-12-5-11(3-4-24-12)28-34(30,31)13-1-2-13/h3-5,7-9,13H,1-2,6,10H2,(H,24,28)(H,25,29)
InChIKeyNKPMNJFCOZLOGY-UHFFFAOYSA-N
MW514.51 g/mol
LogP2.77
Rot. Bonds9

About N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide

N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 167034877) has the molecular formula C19H17F3N6O4S2 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide
PubChem CID167034877
Molecular FormulaC19H17F3N6O4S2
Molecular Weight514.51 g/mol
Exact Mass514.07
IUPAC NameN-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide
SMILESO=C(NCc1cc(NS(=O)(=O)C2CC2)ccn1)c1ncc(-c2cncc(OCC(F)(F)F)n2)s1
InChIInChI=1S/C19H17F3N6O4S2/c20-19(21,22)10-32-16-9-23-7-14(27-16)15-8-26-18(33-15)17(29)25-6-12-5-11(3-4-24-12)28-34(30,31)13-1-2-13/h3-5,7-9,13H,1-2,6,10H2,(H,24,28)(H,25,29)
InChIKeyNKPMNJFCOZLOGY-UHFFFAOYSA-N
XLogP2.77
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide (CID 167034877) is N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide is O=C(NCc1cc(NS(=O)(=O)C2CC2)ccn1)c1ncc(-c2cncc(OCC(F)(F)F)n2)s1.
What is the InChIKey of N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is NKPMNJFCOZLOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O4S2/c20-19(21,22)10-32-16-9-23-7-14(27-16)15-8-26-18(33-15)17(29)25-6-12-5-11(3-4-24-12)28-34(30,31)13-1-2-13/h3-5,7-9,13H,1-2,6,10H2,(H,24,28)(H,25,29).
What are the key properties of N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 167034877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).