2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine

C22H24FN7O2 — CID 67994968

IUPAC2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
SMILESNC1CCN(c2ccc(Nc3nc(NCc4cccnc4)ccc3[N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C22H24FN7O2/c23-18-12-17(3-4-19(18)29-10-7-16(24)8-11-29)27-22-20(30(31)32)5-6-21(28-22)26-14-15-2-1-9-25-13-15/h1-6,9,12-13,16H,7-8,10-11,14,24H2,(H2,26,27,28)
InChIKeyNLVQUVKODUEUBF-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.81
Rot. Bonds7

About 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine

2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine (PubChem CID 67994968) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
PubChem CID67994968
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
SMILESNC1CCN(c2ccc(Nc3nc(NCc4cccnc4)ccc3[N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C22H24FN7O2/c23-18-12-17(3-4-19(18)29-10-7-16(24)8-11-29)27-22-20(30(31)32)5-6-21(28-22)26-14-15-2-1-9-25-13-15/h1-6,9,12-13,16H,7-8,10-11,14,24H2,(H2,26,27,28)
InChIKeyNLVQUVKODUEUBF-UHFFFAOYSA-N
XLogP3.81
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine (CID 67994968) is 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine is NC1CCN(c2ccc(Nc3nc(NCc4cccnc4)ccc3[N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The InChIKey is NLVQUVKODUEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c23-18-12-17(3-4-19(18)29-10-7-16(24)8-11-29)27-22-20(30(31)32)5-6-21(28-22)26-14-15-2-1-9-25-13-15/h1-6,9,12-13,16H,7-8,10-11,14,24H2,(H2,26,27,28).
What are the key properties of 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine has a molecular weight of 437.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 67994968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).