methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C24H22F2N6O3 — CID 11598164

IUPACmethyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NCc4cccnc4)c(F)cc3F)c2c1C(C)C
InChIInChI=1S/C24H22F2N6O3/c1-13(2)20-16(24(34)35-3)11-32-21(20)22(29-12-30-32)31-19-7-15(17(25)8-18(19)26)23(33)28-10-14-5-4-6-27-9-14/h4-9,11-13H,10H2,1-3H3,(H,28,33)(H,29,30,31)
InChIKeyBFNDHWJQABZFDS-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.99
Rot. Bonds7

About methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 11598164) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID11598164
Molecular FormulaC24H22F2N6O3
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Namemethyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NCc4cccnc4)c(F)cc3F)c2c1C(C)C
InChIInChI=1S/C24H22F2N6O3/c1-13(2)20-16(24(34)35-3)11-32-21(20)22(29-12-30-32)31-19-7-15(17(25)8-18(19)26)23(33)28-10-14-5-4-6-27-9-14/h4-9,11-13H,10H2,1-3H3,(H,28,33)(H,29,30,31)
InChIKeyBFNDHWJQABZFDS-UHFFFAOYSA-N
XLogP3.99
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 11598164) is methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cn2ncnc(Nc3cc(C(=O)NCc4cccnc4)c(F)cc3F)c2c1C(C)C.
What is the InChIKey of methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is BFNDHWJQABZFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c1-13(2)20-16(24(34)35-3)11-32-21(20)22(29-12-30-32)31-19-7-15(17(25)8-18(19)26)23(33)28-10-14-5-4-6-27-9-14/h4-9,11-13H,10H2,1-3H3,(H,28,33)(H,29,30,31).
What are the key properties of methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 480.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,4-difluoro-5-(pyridin-3-ylmethylcarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 11598164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).