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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Related Compounds

N-[3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]pyridine-2-carboxamide
CID 155476798
1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
CID 88544926
1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine;hydrochloride
CID 175069422
2-chloro-6-(cyclopropylmethylamino)-5-fluoropyridine-3-carbonitrile
CID 164663167
3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile
CID 118882810
6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile
CID 86706643
1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine
CID 79459416
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707
N-[3-(aminomethyl)cyclohexyl]-5-chloro-3-fluoropyridin-2-amine
CID 112753140
1-N-(2,6-difluorophenyl)cyclohexane-1,3-diamine
CID 79458634
1-N-(2-fluorophenyl)cyclohexane-1,3-diamine
CID 79458440
ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
CID 154505737

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).