2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide

C23H22F4N4O3S2 — CID 150516676

IUPAC2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide
SMILESCc1sc(NS(=O)(=O)C2CC2)nc1C(C)(C)C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C23H22F4N4O3S2/c1-12-19(30-21(35-12)31-36(33,34)16-5-6-16)22(2,3)20(32)29-18-7-4-13(9-17(18)24)14-8-15(11-28-10-14)23(25,26)27/h4,7-11,16H,5-6H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyIAYQFHPBWRJFRM-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.49
Rot. Bonds7

About 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide

2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide (PubChem CID 150516676) has the molecular formula C23H22F4N4O3S2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide
PubChem CID150516676
Molecular FormulaC23H22F4N4O3S2
Molecular Weight542.58 g/mol
Exact Mass542.11
IUPAC Name2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide
SMILESCc1sc(NS(=O)(=O)C2CC2)nc1C(C)(C)C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C23H22F4N4O3S2/c1-12-19(30-21(35-12)31-36(33,34)16-5-6-16)22(2,3)20(32)29-18-7-4-13(9-17(18)24)14-8-15(11-28-10-14)23(25,26)27/h4,7-11,16H,5-6H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyIAYQFHPBWRJFRM-UHFFFAOYSA-N
XLogP5.49
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide (CID 150516676) is 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide is Cc1sc(NS(=O)(=O)C2CC2)nc1C(C)(C)C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide?
The InChIKey is IAYQFHPBWRJFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3S2/c1-12-19(30-21(35-12)31-36(33,34)16-5-6-16)22(2,3)20(32)29-18-7-4-13(9-17(18)24)14-8-15(11-28-10-14)23(25,26)27/h4,7-11,16H,5-6H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide?
2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide has a molecular weight of 542.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[2-fluoro-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 150516676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).