1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H25F2N5O5 — CID 78426321

IUPAC1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c12
InChIInChI=1S/C27H25F2N5O5/c1-15(35)13-38-22-12-34-23(16(22)2)24(30-14-31-34)39-19-7-8-21(20(29)11-19)33-26(37)27(9-10-27)25(36)32-18-5-3-17(28)4-6-18/h3-8,11-12,14-15,35H,9-10,13H2,1-2H3,(H,32,36)(H,33,37)/t15-/m1/s1
InChIKeyISWUKTSDLXAOMJ-OAHLLOKOSA-N
MW537.52 g/mol
LogP4.23
Rot. Bonds9

About 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 78426321) has the molecular formula C27H25F2N5O5 and a molecular weight of 537.52 g/mol. Its IUPAC name is 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID78426321
Molecular FormulaC27H25F2N5O5
Molecular Weight537.52 g/mol
Exact Mass537.18
IUPAC Name1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c12
InChIInChI=1S/C27H25F2N5O5/c1-15(35)13-38-22-12-34-23(16(22)2)24(30-14-31-34)39-19-7-8-21(20(29)11-19)33-26(37)27(9-10-27)25(36)32-18-5-3-17(28)4-6-18/h3-8,11-12,14-15,35H,9-10,13H2,1-2H3,(H,32,36)(H,33,37)/t15-/m1/s1
InChIKeyISWUKTSDLXAOMJ-OAHLLOKOSA-N
XLogP4.23
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 78426321) is 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c12.
What is the InChIKey of 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is ISWUKTSDLXAOMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H25F2N5O5/c1-15(35)13-38-22-12-34-23(16(22)2)24(30-14-31-34)39-19-7-8-21(20(29)11-19)33-26(37)27(9-10-27)25(36)32-18-5-3-17(28)4-6-18/h3-8,11-12,14-15,35H,9-10,13H2,1-2H3,(H,32,36)(H,33,37)/t15-/m1/s1.
What are the key properties of 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 537.52 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-fluoro-4-[6-[(2R)-2-hydroxypropoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 78426321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).