2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide

C22H23F3N6O3S2 — CID 138673472

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide
SMILESCCC(CC)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H23F3N6O3S2/c1-3-21(4-2,17-12-35-20(29-17)31-36(33,34)14-6-7-14)19(32)30-18-8-5-13(9-27-18)15-10-26-11-16(28-15)22(23,24)25/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,29,31)(H,27,30,32)
InChIKeyVPSICBYLHCQNSY-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.61
Rot. Bonds9

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide (PubChem CID 138673472) has the molecular formula C22H23F3N6O3S2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide
PubChem CID138673472
Molecular FormulaC22H23F3N6O3S2
Molecular Weight540.59 g/mol
Exact Mass540.12
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide
SMILESCCC(CC)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H23F3N6O3S2/c1-3-21(4-2,17-12-35-20(29-17)31-36(33,34)14-6-7-14)19(32)30-18-8-5-13(9-27-18)15-10-26-11-16(28-15)22(23,24)25/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,29,31)(H,27,30,32)
InChIKeyVPSICBYLHCQNSY-UHFFFAOYSA-N
XLogP4.61
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide (CID 138673472) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide is CCC(CC)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide?
The InChIKey is VPSICBYLHCQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S2/c1-3-21(4-2,17-12-35-20(29-17)31-36(33,34)14-6-7-14)19(32)30-18-8-5-13(9-27-18)15-10-26-11-16(28-15)22(23,24)25/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,29,31)(H,27,30,32).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide has a molecular weight of 540.59 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-ethyl-N-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 138673472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).