6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile

C17H16F2N6O2 — CID 129075760

IUPAC6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Nc2nc(NC3CCC(F)(F)CC3)ccc2[N+](=O)[O-])nc1
InChIInChI=1S/C17H16F2N6O2/c18-17(19)7-5-12(6-8-17)22-15-4-2-13(25(26)27)16(24-15)23-14-3-1-11(9-20)10-21-14/h1-4,10,12H,5-8H2,(H2,21,22,23,24)
InChIKeyVLRRCTWXMIOMDI-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.99
Rot. Bonds5

About 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile

6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile (PubChem CID 129075760) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile
PubChem CID129075760
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Nc2nc(NC3CCC(F)(F)CC3)ccc2[N+](=O)[O-])nc1
InChIInChI=1S/C17H16F2N6O2/c18-17(19)7-5-12(6-8-17)22-15-4-2-13(25(26)27)16(24-15)23-14-3-1-11(9-20)10-21-14/h1-4,10,12H,5-8H2,(H2,21,22,23,24)
InChIKeyVLRRCTWXMIOMDI-UHFFFAOYSA-N
XLogP3.99
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.99
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 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile (CID 129075760) is 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile is N#Cc1ccc(Nc2nc(NC3CCC(F)(F)CC3)ccc2[N+](=O)[O-])nc1.
What is the InChIKey of 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile?
The InChIKey is VLRRCTWXMIOMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c18-17(19)7-5-12(6-8-17)22-15-4-2-13(25(26)27)16(24-15)23-14-3-1-11(9-20)10-21-14/h1-4,10,12H,5-8H2,(H2,21,22,23,24).
What are the key properties of 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile?
6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile has a molecular weight of 374.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(4,4-difluorocyclohexyl)amino]-3-nitro-2-pyridinyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 129075760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).