6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile

C12H14ClFN4 — CID 130402631

IUPAC6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
SMILESN#Cc1cc(F)c(N[C@H]2CCC[C@@H](N)C2)nc1Cl
InChIInChI=1S/C12H14ClFN4/c13-11-7(6-15)4-10(14)12(18-11)17-9-3-1-2-8(16)5-9/h4,8-9H,1-3,5,16H2,(H,17,18)/t8-,9+/m1/s1
InChIKeyAKQNIKPFYHEIHS-BDAKNGLRSA-N
MW268.72 g/mol
LogP2.43
Rot. Bonds2

About 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile

6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile (PubChem CID 130402631) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
PubChem CID130402631
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
SMILESN#Cc1cc(F)c(N[C@H]2CCC[C@@H](N)C2)nc1Cl
InChIInChI=1S/C12H14ClFN4/c13-11-7(6-15)4-10(14)12(18-11)17-9-3-1-2-8(16)5-9/h4,8-9H,1-3,5,16H2,(H,17,18)/t8-,9+/m1/s1
InChIKeyAKQNIKPFYHEIHS-BDAKNGLRSA-N
XLogP2.43
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.43
H-Bond Donors ≤ 52
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 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile (CID 130402631) is 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile is N#Cc1cc(F)c(N[C@H]2CCC[C@@H](N)C2)nc1Cl.
What is the InChIKey of 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile?
The InChIKey is AKQNIKPFYHEIHS-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H14ClFN4/c13-11-7(6-15)4-10(14)12(18-11)17-9-3-1-2-8(16)5-9/h4,8-9H,1-3,5,16H2,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile?
6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile has a molecular weight of 268.72 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 130402631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).