methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

C22H20F3N5O5S — CID 67057202

IUPACmethyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
InChIInChI=1S/C22H20F3N5O5S/c1-4-5-27-21(33)30-17-16(20(32)35-3)15(18-29-14(10-36-18)22(23,24)25)13(9-28-17)11-6-12(8-26-7-11)19(31)34-2/h6-10H,4-5H2,1-3H3,(H2,27,28,30,33)
InChIKeyYZEWAIULQPTHJY-UHFFFAOYSA-N
MW523.49 g/mol
LogP4.39
Rot. Bonds7

About methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057202) has the molecular formula C22H20F3N5O5S and a molecular weight of 523.49 g/mol. Its IUPAC name is methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
PubChem CID67057202
Molecular FormulaC22H20F3N5O5S
Molecular Weight523.49 g/mol
Exact Mass523.11
IUPAC Namemethyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
InChIInChI=1S/C22H20F3N5O5S/c1-4-5-27-21(33)30-17-16(20(32)35-3)15(18-29-14(10-36-18)22(23,24)25)13(9-28-17)11-6-12(8-26-7-11)19(31)34-2/h6-10H,4-5H2,1-3H3,(H2,27,28,30,33)
InChIKeyYZEWAIULQPTHJY-UHFFFAOYSA-N
XLogP4.39
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057294
methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057653
methyl 4-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate
CID 67057243
1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 67289339
ethyl 4-(4-cyclopentyl-1,3-thiazol-2-yl)-5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)pyridine-3-carboxylate
CID 67290122
ethyl 5-(5-ethoxycarbonyl-3-pyridinyl)-2-(ethylcarbamoylamino)-4-(4-piperidin-4-yl-1,3-thiazol-2-yl)pyridine-3-carboxylate
CID 67289700
1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 67057417
N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide
CID 161409810
methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-methoxypyridine-3-carboxylate
CID 67288603
methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate
CID 68641531
1-[5-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 67057605
5-[4-(4-tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide
CID 25126792

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057202) is methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCCNC(=O)Nc1ncc(-c2cncc(C(=O)OC)c2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC.
What is the InChIKey of methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is YZEWAIULQPTHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O5S/c1-4-5-27-21(33)30-17-16(20(32)35-3)15(18-29-14(10-36-18)22(23,24)25)13(9-28-17)11-6-12(8-26-7-11)19(31)34-2/h6-10H,4-5H2,1-3H3,(H2,27,28,30,33).
What are the key properties of methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 523.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).