N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C23H26F2N6O4S2 — CID 169251516

IUPACN-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCCC3)c3cccc(NS(=O)(=O)C(F)F)c3)s2)n1
InChIInChI=1S/C23H26F2N6O4S2/c1-2-35-20-13-26-11-17(28-20)19-12-27-22(36-19)21(32)29-18(14-31-8-3-4-9-31)15-6-5-7-16(10-15)30-37(33,34)23(24)25/h5-7,10-13,18,23,30H,2-4,8-9,14H2,1H3,(H,29,32)/t18-/m0/s1
InChIKeyTYSFRONEYAFGDO-SFHVURJKSA-N
MW552.63 g/mol
LogP3.53
Rot. Bonds11

About N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251516) has the molecular formula C23H26F2N6O4S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID169251516
Molecular FormulaC23H26F2N6O4S2
Molecular Weight552.63 g/mol
Exact Mass552.14
IUPAC NameN-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCCC3)c3cccc(NS(=O)(=O)C(F)F)c3)s2)n1
InChIInChI=1S/C23H26F2N6O4S2/c1-2-35-20-13-26-11-17(28-20)19-12-27-22(36-19)21(32)29-18(14-31-8-3-4-9-31)15-6-5-7-16(10-15)30-37(33,34)23(24)25/h5-7,10-13,18,23,30H,2-4,8-9,14H2,1H3,(H,29,32)/t18-/m0/s1
InChIKeyTYSFRONEYAFGDO-SFHVURJKSA-N
XLogP3.53
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251516) is N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](CN3CCCC3)c3cccc(NS(=O)(=O)C(F)F)c3)s2)n1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is TYSFRONEYAFGDO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F2N6O4S2/c1-2-35-20-13-26-11-17(28-20)19-12-27-22(36-19)21(32)29-18(14-31-8-3-4-9-31)15-6-5-7-16(10-15)30-37(33,34)23(24)25/h5-7,10-13,18,23,30H,2-4,8-9,14H2,1H3,(H,29,32)/t18-/m0/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).