methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate

C22H20FN7O3S — CID 67057589

IUPACmethyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(-c3cnn(C)c3)cs2)c(-c2cc(C(=O)OC)cnc2F)cn1
InChIInChI=1S/C22H20FN7O3S/c1-4-24-22(32)29-18-6-15(20-28-17(11-34-20)13-8-27-30(2)10-13)16(9-25-18)14-5-12(21(31)33-3)7-26-19(14)23/h5-11H,4H2,1-3H3,(H2,24,25,29,32)
InChIKeyRFVPAOMBBMUHGK-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.73
Rot. Bonds6

About methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate

methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate (PubChem CID 67057589) has the molecular formula C22H20FN7O3S and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate
PubChem CID67057589
Molecular FormulaC22H20FN7O3S
Molecular Weight481.51 g/mol
Exact Mass481.13
IUPAC Namemethyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(-c3cnn(C)c3)cs2)c(-c2cc(C(=O)OC)cnc2F)cn1
InChIInChI=1S/C22H20FN7O3S/c1-4-24-22(32)29-18-6-15(20-28-17(11-34-20)13-8-27-30(2)10-13)16(9-25-18)14-5-12(21(31)33-3)7-26-19(14)23/h5-11H,4H2,1-3H3,(H2,24,25,29,32)
InChIKeyRFVPAOMBBMUHGK-UHFFFAOYSA-N
XLogP3.73
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate with MolForge

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Related Compounds

6'-[(Ethylcarbamoyl)amino]-4'-[4-(Trifluoromethyl)-1,3-Thiazol-2-Yl]-3,3'-Bipyridine-5-Carboxylic Acid
CID 59208355
1-Ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 44205420
1-Ethyl-3-[5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 44205639
5-[4-(4-Tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
CID 25126469
5-[6-(Ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyridine-3-carboxylic acid
CID 145980410
1-Ethyl-3-[5-[5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
CID 44205423
5-[6-(Butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylic acid
CID 59208329
Ethyl 6'-{[(ethylamino)carbonyl]amino}-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylate
CID 59208371
Ethyl 5-[6-(butan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylate
CID 59208390
5-[6-(Propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylic acid
CID 59208435
Ethyl 5-[6-(propan-2-ylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylate
CID 59208436
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354191

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate (CID 67057589) is methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(-c3cnn(C)c3)cs2)c(-c2cc(C(=O)OC)cnc2F)cn1.
What is the InChIKey of methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate?
The InChIKey is RFVPAOMBBMUHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3S/c1-4-24-22(32)29-18-6-15(20-28-17(11-34-20)13-8-27-30(2)10-13)16(9-25-18)14-5-12(21(31)33-3)7-26-19(14)23/h5-11H,4H2,1-3H3,(H2,24,25,29,32).
What are the key properties of methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate?
methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(ethylcarbamoylamino)-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 67057589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).