methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C20H18F3N5O3S — CID 67057201

IUPACmethyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C20H18F3N5O3S/c1-3-4-25-19(30)28-16-6-13(17-27-15(10-32-17)20(21,22)23)14(9-26-16)11-5-12(8-24-7-11)18(29)31-2/h5-10H,3-4H2,1-2H3,(H2,25,26,28,30)
InChIKeyWPOGOYJKDUINEV-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.60
Rot. Bonds6

About methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057201) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67057201
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Namemethyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C20H18F3N5O3S/c1-3-4-25-19(30)28-16-6-13(17-27-15(10-32-17)20(21,22)23)14(9-26-16)11-5-12(8-24-7-11)18(29)31-2/h5-10H,3-4H2,1-2H3,(H2,25,26,28,30)
InChIKeyWPOGOYJKDUINEV-UHFFFAOYSA-N
XLogP4.60
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67057201) is methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is WPOGOYJKDUINEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-3-4-25-19(30)28-16-6-13(17-27-15(10-32-17)20(21,22)23)14(9-26-16)11-5-12(8-24-7-11)18(29)31-2/h5-10H,3-4H2,1-2H3,(H2,25,26,28,30).
What are the key properties of methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 465.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).