ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate

C20H14ClF3N6O2 — CID 126484247

IUPACethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)c1ccn2nc(-c3cccc(C(F)(F)F)n3)nc(Nc3ccnc(Cl)c3)c12
InChIInChI=1S/C20H14ClF3N6O2/c1-2-32-19(31)12-7-9-30-16(12)18(26-11-6-8-25-15(21)10-11)28-17(29-30)13-4-3-5-14(27-13)20(22,23)24/h3-10H,2H2,1H3,(H,25,26,28,29)
InChIKeyCCBREBVQMIVUPR-UHFFFAOYSA-N
MW462.82 g/mol
LogP4.78
Rot. Bonds5

About ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate

ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate (PubChem CID 126484247) has the molecular formula C20H14ClF3N6O2 and a molecular weight of 462.82 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
PubChem CID126484247
Molecular FormulaC20H14ClF3N6O2
Molecular Weight462.82 g/mol
Exact Mass462.08
IUPAC Nameethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)c1ccn2nc(-c3cccc(C(F)(F)F)n3)nc(Nc3ccnc(Cl)c3)c12
InChIInChI=1S/C20H14ClF3N6O2/c1-2-32-19(31)12-7-9-30-16(12)18(26-11-6-8-25-15(21)10-11)28-17(29-30)13-4-3-5-14(27-13)20(22,23)24/h3-10H,2H2,1H3,(H,25,26,28,29)
InChIKeyCCBREBVQMIVUPR-UHFFFAOYSA-N
XLogP4.78
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.82
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-5-ethylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 23646535
Pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
CID 11132021
Ethyl 4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 118711842
ethyl 6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 145972775
US9981944, Example 134
CID 122478479
US9981944, Example 123
CID 122478618
US10336761, Example 172
CID 126499704
US10336761, Example 204
CID 135262190
N-[6-chloro-4-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
CID 134551560
US11618753, Example 177
CID 155251644
US9737542, Example 96
CID 118009070
US10246462, Example 11
CID 134325123

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate (CID 126484247) is ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate is CCOC(=O)c1ccn2nc(-c3cccc(C(F)(F)F)n3)nc(Nc3ccnc(Cl)c3)c12.
What is the InChIKey of ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The InChIKey is CCBREBVQMIVUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O2/c1-2-32-19(31)12-7-9-30-16(12)18(26-11-6-8-25-15(21)10-11)28-17(29-30)13-4-3-5-14(27-13)20(22,23)24/h3-10H,2H2,1H3,(H,25,26,28,29).
What are the key properties of ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate has a molecular weight of 462.82 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 126484247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).