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

C20H17F4N5O3S — CID 67057310

IUPACmethyl 6-fluoro-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(-c2cc(C(=O)OC)cnc2F)cn1
InChIInChI=1S/C20H17F4N5O3S/c1-3-4-25-19(31)29-15-6-12(17-28-14(9-33-17)20(22,23)24)13(8-26-15)11-5-10(18(30)32-2)7-27-16(11)21/h5-9H,3-4H2,1-2H3,(H2,25,26,29,31)
InChIKeyUVMRBVJKULORSK-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.74
Rot. Bonds6

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

methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057310) has the molecular formula C20H17F4N5O3S and a molecular weight of 483.45 g/mol. Its IUPAC name is methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67057310
Molecular FormulaC20H17F4N5O3S
Molecular Weight483.45 g/mol
Exact Mass483.10
IUPAC Namemethyl 6-fluoro-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(-c2cc(C(=O)OC)cnc2F)cn1
InChIInChI=1S/C20H17F4N5O3S/c1-3-4-25-19(31)29-15-6-12(17-28-14(9-33-17)20(22,23)24)13(8-26-15)11-5-10(18(30)32-2)7-27-16(11)21/h5-9H,3-4H2,1-2H3,(H2,25,26,29,31)
InChIKeyUVMRBVJKULORSK-UHFFFAOYSA-N
XLogP4.74
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67057310) is methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-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(-c2cc(C(=O)OC)cnc2F)cn1.
What is the InChIKey of methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is UVMRBVJKULORSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O3S/c1-3-4-25-19(31)29-15-6-12(17-28-14(9-33-17)20(22,23)24)13(8-26-15)11-5-10(18(30)32-2)7-27-16(11)21/h5-9H,3-4H2,1-2H3,(H2,25,26,29,31).
What are the key properties of methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-[6-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).