N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide

C37H26BrF6N13O — CID 159279094

IUPACN-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.FC(F)(F)c1cccc(-c2nc(Nc3ccnc(Br)c3)c3cccn3n2)n1
InChIInChI=1S/C20H16F3N7O.C17H10BrF3N6/c1-2-17(31)27-16-11-12(8-9-24-16)25-19-14-6-4-10-30(14)29-18(28-19)13-5-3-7-15(26-13)20(21,22)23;18-14-9-10(6-7-22-14)23-16-12-4-2-8-27(12)26-15(25-16)11-3-1-5-13(24-11)17(19,20)21/h3-11H,2H2,1H3,(H2,24,25,27,28,29,31);1-9H,(H,22,23,25,26)
InChIKeyKYRKZVZUJNCXRT-UHFFFAOYSA-N
MW862.60 g/mol
LogP9.01
Rot. Bonds8

About N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide

N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (PubChem CID 159279094) has the molecular formula C37H26BrF6N13O and a molecular weight of 862.60 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
PubChem CID159279094
Molecular FormulaC37H26BrF6N13O
Molecular Weight862.60 g/mol
Exact Mass861.15
IUPAC NameN-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.FC(F)(F)c1cccc(-c2nc(Nc3ccnc(Br)c3)c3cccn3n2)n1
InChIInChI=1S/C20H16F3N7O.C17H10BrF3N6/c1-2-17(31)27-16-11-12(8-9-24-16)25-19-14-6-4-10-30(14)29-18(28-19)13-5-3-7-15(26-13)20(21,22)23;18-14-9-10(6-7-22-14)23-16-12-4-2-8-27(12)26-15(25-16)11-3-1-5-13(24-11)17(19,20)21/h3-11H,2H2,1H3,(H2,24,25,27,28,29,31);1-9H,(H,22,23,25,26)
InChIKeyKYRKZVZUJNCXRT-UHFFFAOYSA-N
XLogP9.01
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.60
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide with MolForge

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Related Compounds

US10336761, Example 319
CID 126484293
US10336761, Example 226
CID 126484344
US10336761, Example 18
CID 126499825
US10336761, Example 338
CID 126484246
US10336761, Example 316
CID 126484274
US10336761, Example 335
CID 126484366
US10336761, Example 291
CID 126484377
US10336761, Example 320
CID 126484419
US10336761, Example 313
CID 126484450
US10336761, Example 13
CID 126499584
US10336761, Example 33
CID 126499650
US10336761, Example 19
CID 126499716

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The IUPAC name of N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (CID 159279094) is N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is CCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.FC(F)(F)c1cccc(-c2nc(Nc3ccnc(Br)c3)c3cccn3n2)n1.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The InChIKey is KYRKZVZUJNCXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O.C17H10BrF3N6/c1-2-17(31)27-16-11-12(8-9-24-16)25-19-14-6-4-10-30(14)29-18(28-19)13-5-3-7-15(26-13)20(21,22)23;18-14-9-10(6-7-22-14)23-16-12-4-2-8-27(12)26-15(25-16)11-3-1-5-13(24-11)17(19,20)21/h3-11H,2H2,1H3,(H2,24,25,27,28,29,31);1-9H,(H,22,23,25,26).
What are the key properties of N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 862.60 g/mol, XLogP of 9.01, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is sourced from PubChem (CID 159279094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).