4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine

C18H20FN5 — CID 71527117

IUPAC4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(F)n2)CC1
InChIInChI=1S/C18H20FN5/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(24-16)23-13-5-3-12(20)4-6-13/h1-2,7-10,12-13H,3-6,20H2,(H,21,22)(H,23,24)
InChIKeyMIFVWYJSKVADTR-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.45
Rot. Bonds3

About 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 71527117) has the molecular formula C18H20FN5 and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID71527117
Molecular FormulaC18H20FN5
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(F)n2)CC1
InChIInChI=1S/C18H20FN5/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(24-16)23-13-5-3-12(20)4-6-13/h1-2,7-10,12-13H,3-6,20H2,(H,21,22)(H,23,24)
InChIKeyMIFVWYJSKVADTR-UHFFFAOYSA-N
XLogP3.45
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine (CID 71527117) is 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(F)n2)CC1.
What is the InChIKey of 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is MIFVWYJSKVADTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(24-16)23-13-5-3-12(20)4-6-13/h1-2,7-10,12-13H,3-6,20H2,(H,21,22)(H,23,24).
What are the key properties of 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 325.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 71527117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).