2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine

C22H24FN7O2 — CID 140572113

IUPAC2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
SMILESNC1CCN(c2ccc(Nc3nc(NCc4cccnc4)ccc3[N+](=O)[O-])cc2)CC1F
InChIInChI=1S/C22H24FN7O2/c23-18-14-29(11-9-19(18)24)17-5-3-16(4-6-17)27-22-20(30(31)32)7-8-21(28-22)26-13-15-2-1-10-25-12-15/h1-8,10,12,18-19H,9,11,13-14,24H2,(H2,26,27,28)
InChIKeyCDYYUCSTIJPOKB-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.62
Rot. Bonds7

About 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine

2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine (PubChem CID 140572113) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
PubChem CID140572113
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
SMILESNC1CCN(c2ccc(Nc3nc(NCc4cccnc4)ccc3[N+](=O)[O-])cc2)CC1F
InChIInChI=1S/C22H24FN7O2/c23-18-14-29(11-9-19(18)24)17-5-3-16(4-6-17)27-22-20(30(31)32)7-8-21(28-22)26-13-15-2-1-10-25-12-15/h1-8,10,12,18-19H,9,11,13-14,24H2,(H2,26,27,28)
InChIKeyCDYYUCSTIJPOKB-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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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Related Compounds

5-Nitro-N-phenylpyridin-2-amine
CID 81268
2-Benzylamino-5-nitropyridine
CID 261542
N-[4-(Trifluoromethyl)phenyl]-N-[1-[5-(Trifluoromethyl)pyridin-2-Yl]piperidin-4-Yl]pyridin-3-Amine
CID 71720883
1-(3-Nitropyridin-2-yl)piperazine
CID 3778834
2-{4-[3-(6-Methylpyridin-2-yl)prop-2-ynylidene]piperidin-1-yl}-3-nitropyridine
CID 25183668
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 25183673
3-Nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 86627336
N,N-dimethyl-N'-(5-nitropyridin-2-yl)benzene-1,4-diamine
CID 3146301
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
1-(2-Fluorophenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 3272115
1-(2-Fluorophenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3591384
2-Cyclohexylamino-5-nitropyridine
CID 261538

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine (CID 140572113) is 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine is NC1CCN(c2ccc(Nc3nc(NCc4cccnc4)ccc3[N+](=O)[O-])cc2)CC1F.
What is the InChIKey of 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The InChIKey is CDYYUCSTIJPOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c23-18-14-29(11-9-19(18)24)17-5-3-16(4-6-17)27-22-20(30(31)32)7-8-21(28-22)26-13-15-2-1-10-25-12-15/h1-8,10,12,18-19H,9,11,13-14,24H2,(H2,26,27,28).
What are the key properties of 2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
2-N-[4-(4-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine has a molecular weight of 437.48 g/mol, XLogP of 3.62, 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-amino-3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 140572113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).