4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide

C21H24F2N4O2 — CID 163260970

IUPAC4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCN1CCC(F)(F)CC1.NC(=O)C1=CC=C(n2ccc3cc(C=O)cnc32)CC1
InChIInChI=1S/C15H13N3O2.C6H11F2N/c16-14(20)11-1-3-13(4-2-11)18-6-5-12-7-10(9-19)8-17-15(12)18;1-9-4-2-6(7,8)3-5-9/h1,3,5-9H,2,4H2,(H2,16,20);2-5H2,1H3
InChIKeyOEDWGUNXISAJRW-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.24
Rot. Bonds3

About 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide

4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 163260970) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID163260970
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCN1CCC(F)(F)CC1.NC(=O)C1=CC=C(n2ccc3cc(C=O)cnc32)CC1
InChIInChI=1S/C15H13N3O2.C6H11F2N/c16-14(20)11-1-3-13(4-2-11)18-6-5-12-7-10(9-19)8-17-15(12)18;1-9-4-2-6(7,8)3-5-9/h1,3,5-9H,2,4H2,(H2,16,20);2-5H2,1H3
InChIKeyOEDWGUNXISAJRW-UHFFFAOYSA-N
XLogP3.24
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide (CID 163260970) is 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide is CN1CCC(F)(F)CC1.NC(=O)C1=CC=C(n2ccc3cc(C=O)cnc32)CC1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is OEDWGUNXISAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2.C6H11F2N/c16-14(20)11-1-3-13(4-2-11)18-6-5-12-7-10(9-19)8-17-15(12)18;1-9-4-2-6(7,8)3-5-9/h1,3,5-9H,2,4H2,(H2,16,20);2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide?
4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 163260970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).