1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

C22H21F3N6O3S2 — CID 88575129

IUPAC1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESC[C@@H](NC(=O)c1cc2c(cn1)ncn2CCS(C)(=O)=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C22H21F3N6O3S2/c1-13(19-11-27-21(35-19)30-15-5-3-14(4-6-15)22(23,24)25)29-20(32)16-9-18-17(10-26-16)28-12-31(18)7-8-36(2,33)34/h3-6,9-13H,7-8H2,1-2H3,(H,27,30)(H,29,32)/t13-/m1/s1
InChIKeyOGSYUSJOOVYGCB-CYBMUJFWSA-N
MW538.58 g/mol
LogP4.19
Rot. Bonds8

About 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 88575129) has the molecular formula C22H21F3N6O3S2 and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID88575129
Molecular FormulaC22H21F3N6O3S2
Molecular Weight538.58 g/mol
Exact Mass538.11
IUPAC Name1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESC[C@@H](NC(=O)c1cc2c(cn1)ncn2CCS(C)(=O)=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C22H21F3N6O3S2/c1-13(19-11-27-21(35-19)30-15-5-3-14(4-6-15)22(23,24)25)29-20(32)16-9-18-17(10-26-16)28-12-31(18)7-8-36(2,33)34/h3-6,9-13H,7-8H2,1-2H3,(H,27,30)(H,29,32)/t13-/m1/s1
InChIKeyOGSYUSJOOVYGCB-CYBMUJFWSA-N
XLogP4.19
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 88575129) is 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is C[C@@H](NC(=O)c1cc2c(cn1)ncn2CCS(C)(=O)=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is OGSYUSJOOVYGCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21F3N6O3S2/c1-13(19-11-27-21(35-19)30-15-5-3-14(4-6-15)22(23,24)25)29-20(32)16-9-18-17(10-26-16)28-12-31(18)7-8-36(2,33)34/h3-6,9-13H,7-8H2,1-2H3,(H,27,30)(H,29,32)/t13-/m1/s1.
What are the key properties of 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 88575129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).