N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine

C22H28F2N8O — CID 176715709

IUPACN'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine
SMILESCC/C(N)=N/N(N)c1cncc(-n2ccc3cc(C=O)cnc32)c1.CN1CCC(F)(F)CC1
InChIInChI=1S/C16H17N7O.C6H11F2N/c1-2-15(17)21-23(18)14-6-13(8-19-9-14)22-4-3-12-5-11(10-24)7-20-16(12)22;1-9-4-2-6(7,8)3-5-9/h3-10H,2,18H2,1H3,(H2,17,21);2-5H2,1H3
InChIKeyVHZABPMRUBQSMY-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.94
Rot. Bonds5

About N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine

N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine (PubChem CID 176715709) has the molecular formula C22H28F2N8O and a molecular weight of 458.52 g/mol. Its IUPAC name is N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine.

Molecular Properties

Compound NameN'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine
PubChem CID176715709
Molecular FormulaC22H28F2N8O
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC NameN'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine
SMILESCC/C(N)=N/N(N)c1cncc(-n2ccc3cc(C=O)cnc32)c1.CN1CCC(F)(F)CC1
InChIInChI=1S/C16H17N7O.C6H11F2N/c1-2-15(17)21-23(18)14-6-13(8-19-9-14)22-4-3-12-5-11(10-24)7-20-16(12)22;1-9-4-2-6(7,8)3-5-9/h3-10H,2,18H2,1H3,(H2,17,21);2-5H2,1H3
InChIKeyVHZABPMRUBQSMY-UHFFFAOYSA-N
XLogP2.94
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine?
The IUPAC name of N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine (CID 176715709) is N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine.
What is the SMILES notation for N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine?
The canonical SMILES for N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine is CC/C(N)=N/N(N)c1cncc(-n2ccc3cc(C=O)cnc32)c1.CN1CCC(F)(F)CC1.
What is the InChIKey of N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine?
The InChIKey is VHZABPMRUBQSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O.C6H11F2N/c1-2-15(17)21-23(18)14-6-13(8-19-9-14)22-4-3-12-5-11(10-24)7-20-16(12)22;1-9-4-2-6(7,8)3-5-9/h3-10H,2,18H2,1H3,(H2,17,21);2-5H2,1H3.
What are the key properties of N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine?
N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine has a molecular weight of 458.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine is sourced from PubChem (CID 176715709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).