3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C26H33F2N7O4 — CID 10325135

IUPAC3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCN4CCCCC4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C26H33F2N7O4/c1-16(2)22-21(32-26(37)39-11-7-10-34-8-5-4-6-9-34)14-35-23(22)24(29-15-30-35)31-20-12-17(25(36)33-38-3)18(27)13-19(20)28/h12-16H,4-11H2,1-3H3,(H,32,37)(H,33,36)(H,29,30,31)
InChIKeyLMHPBVGQEGWFGF-UHFFFAOYSA-N
MW545.59 g/mol
LogP4.59
Rot. Bonds10

About 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 10325135) has the molecular formula C26H33F2N7O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID10325135
Molecular FormulaC26H33F2N7O4
Molecular Weight545.59 g/mol
Exact Mass545.26
IUPAC Name3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCN4CCCCC4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C26H33F2N7O4/c1-16(2)22-21(32-26(37)39-11-7-10-34-8-5-4-6-9-34)14-35-23(22)24(29-15-30-35)31-20-12-17(25(36)33-38-3)18(27)13-19(20)28/h12-16H,4-11H2,1-3H3,(H,32,37)(H,33,36)(H,29,30,31)
InChIKeyLMHPBVGQEGWFGF-UHFFFAOYSA-N
XLogP4.59
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 10325135) is 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCN4CCCCC4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is LMHPBVGQEGWFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O4/c1-16(2)22-21(32-26(37)39-11-7-10-34-8-5-4-6-9-34)14-35-23(22)24(29-15-30-35)31-20-12-17(25(36)33-38-3)18(27)13-19(20)28/h12-16H,4-11H2,1-3H3,(H,32,37)(H,33,36)(H,29,30,31).
What are the key properties of 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 545.59 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 10325135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).