3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine

C68H61ClF9N23O5 — CID 158448827

IUPAC3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O=C(CCN1CC[C@@H](O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O[C@@H]1CCNC1
InChIInChI=1S/C24H23F3N8O2.C20H14F3N7O.C17H12F3N7.C4H9NO.C3H3ClO/c25-24(26,27)19-5-1-3-17(30-19)22-32-23(18-4-2-10-35(18)33-22)29-15-6-9-28-20(13-15)31-21(37)8-12-34-11-7-16(36)14-34;1-2-17(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;18-17(19,20)13-5-1-3-11(24-13)15-25-16(12-4-2-8-27(12)26-15)23-10-6-7-22-14(21)9-10;6-4-1-2-5-3-4;1-2-3(4)5/h1-6,9-10,13,16,36H,7-8,11-12,14H2,(H2,28,29,31,32,33,37);2-11H,1H2,(H2,24,25,27,28,29,31);1-9H,(H3,21,22,23,25,26);4-6H,1-3H2;2H,1H2/t16-;;;4-;/m1..1./s1
InChIKeyHDSKVUIVBBXJGK-BMPRJNHESA-N
MW1486.83 g/mol
LogP11.23
Rot. Bonds16

About 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine

3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine (PubChem CID 158448827) has the molecular formula C68H61ClF9N23O5 and a molecular weight of 1486.83 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine.

Molecular Properties

Compound Name3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
PubChem CID158448827
Molecular FormulaC68H61ClF9N23O5
Molecular Weight1486.83 g/mol
Exact Mass1485.48
IUPAC Name3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O=C(CCN1CC[C@@H](O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O[C@@H]1CCNC1
InChIInChI=1S/C24H23F3N8O2.C20H14F3N7O.C17H12F3N7.C4H9NO.C3H3ClO/c25-24(26,27)19-5-1-3-17(30-19)22-32-23(18-4-2-10-35(18)33-22)29-15-6-9-28-20(13-15)31-21(37)8-12-34-11-7-16(36)14-34;1-2-17(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;18-17(19,20)13-5-1-3-11(24-13)15-25-16(12-4-2-8-27(12)26-15)23-10-6-7-22-14(21)9-10;6-4-1-2-5-3-4;1-2-3(4)5/h1-6,9-10,13,16,36H,7-8,11-12,14H2,(H2,28,29,31,32,33,37);2-11H,1H2,(H2,24,25,27,28,29,31);1-9H,(H3,21,22,23,25,26);4-6H,1-3H2;2H,1H2/t16-;;;4-;/m1..1./s1
InChIKeyHDSKVUIVBBXJGK-BMPRJNHESA-N
XLogP11.23
TPSA361.02 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.83
LogP ≤ 511.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine with MolForge

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Related Compounds

US10336761, Example 327
CID 126484244
US10336761, Example 340
CID 126484307
US10336761, Example 325
CID 126484336
US10336761, Example 334
CID 126484340
2-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 126499966
3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
CID 145235970
2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide;2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide;2-piperazin-1-ylethanol
CID 157543910
2-amino-6-chloro-N-(4-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-(2-methylimidazol-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-(4-pyrazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-[4-(trifluoromethyl)imidazol-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157592250
3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-hydroxy-1-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-hydroxy-1-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-imidazol-1-yl-1-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 158403413
2-chloroacetyl chloride;2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide;1-methylpiperazine;2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine
CID 158451965
3-(4-hydroxypiperidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;piperidin-4-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide
CID 158651500
1-[(2R)-2-hydroxypropyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;5-(4-morpholin-4-yl-7-prop-1-en-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 159365484

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine?
The IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine (CID 158448827) is 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine.
What is the SMILES notation for 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine?
The canonical SMILES for 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O=C(CCN1CC[C@@H](O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.O[C@@H]1CCNC1.
What is the InChIKey of 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine?
The InChIKey is HDSKVUIVBBXJGK-BMPRJNHESA-N. The full InChI is InChI=1S/C24H23F3N8O2.C20H14F3N7O.C17H12F3N7.C4H9NO.C3H3ClO/c25-24(26,27)19-5-1-3-17(30-19)22-32-23(18-4-2-10-35(18)33-22)29-15-6-9-28-20(13-15)31-21(37)8-12-34-11-7-16(36)14-34;1-2-17(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;18-17(19,20)13-5-1-3-11(24-13)15-25-16(12-4-2-8-27(12)26-15)23-10-6-7-22-14(21)9-10;6-4-1-2-5-3-4;1-2-3(4)5/h1-6,9-10,13,16,36H,7-8,11-12,14H2,(H2,28,29,31,32,33,37);2-11H,1H2,(H2,24,25,27,28,29,31);1-9H,(H3,21,22,23,25,26);4-6H,1-3H2;2H,1H2/t16-;;;4-;/m1..1./s1.
What are the key properties of 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine?
3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine has a molecular weight of 1486.83 g/mol, XLogP of 11.23, 16 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide;prop-2-enoyl chloride;(3R)-pyrrolidin-3-ol;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]prop-2-enamide;4-N-[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyridine-2,4-diamine is sourced from PubChem (CID 158448827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).