5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide

C17H17F3N6O3 — CID 47054080

IUPAC5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)10-1-2-14(22-8-10)25-5-3-11(4-6-25)24-16-13(15(21)27)7-12(9-23-16)26(28)29/h1-2,7-9,11H,3-6H2,(H2,21,27)(H,23,24)
InChIKeyJYWVHUFKJSLTPA-UHFFFAOYSA-N
MW410.36 g/mol
LogP2.58
Rot. Bonds5

About 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide

5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 47054080) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide
PubChem CID47054080
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC Name5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)10-1-2-14(22-8-10)25-5-3-11(4-6-25)24-16-13(15(21)27)7-12(9-23-16)26(28)29/h1-2,7-9,11H,3-6H2,(H2,21,27)(H,23,24)
InChIKeyJYWVHUFKJSLTPA-UHFFFAOYSA-N
XLogP2.58
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide (CID 47054080) is 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide is NC(=O)c1cc([N+](=O)[O-])cnc1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is JYWVHUFKJSLTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O3/c18-17(19,20)10-1-2-14(22-8-10)25-5-3-11(4-6-25)24-16-13(15(21)27)7-12(9-23-16)26(28)29/h1-2,7-9,11H,3-6H2,(H2,21,27)(H,23,24).
What are the key properties of 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide?
5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 47054080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).