potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate

C21H22F2KN5O — CID 142447969

IUPACpotassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate
SMILESCC(F)(F)c1ccncc1-c1cc(N)c2cnc(N)cc2c1.C[O-].N#CC1CC1.[K+]
InChIInChI=1S/C16H14F2N4.C4H5N.CH3O.K/c1-16(17,18)13-2-3-21-7-11(13)9-4-10-6-15(20)22-8-12(10)14(19)5-9;5-3-4-1-2-4;1-2;/h2-8H,19H2,1H3,(H2,20,22);4H,1-2H2;1H3;/q;;-1;+1
InChIKeyURTMCFCYZKFSOT-UHFFFAOYSA-N
MW437.54 g/mol
LogP0.47
Rot. Bonds2

About potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate

potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate (PubChem CID 142447969) has the molecular formula C21H22F2KN5O and a molecular weight of 437.54 g/mol. Its IUPAC name is potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate.

Molecular Properties

Compound Namepotassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate
PubChem CID142447969
Molecular FormulaC21H22F2KN5O
Molecular Weight437.54 g/mol
Exact Mass437.14
IUPAC Namepotassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate
SMILESCC(F)(F)c1ccncc1-c1cc(N)c2cnc(N)cc2c1.C[O-].N#CC1CC1.[K+]
InChIInChI=1S/C16H14F2N4.C4H5N.CH3O.K/c1-16(17,18)13-2-3-21-7-11(13)9-4-10-6-15(20)22-8-12(10)14(19)5-9;5-3-4-1-2-4;1-2;/h2-8H,19H2,1H3,(H2,20,22);4H,1-2H2;1H3;/q;;-1;+1
InChIKeyURTMCFCYZKFSOT-UHFFFAOYSA-N
XLogP0.47
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate?
The IUPAC name of potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate (CID 142447969) is potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate.
What is the SMILES notation for potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate?
The canonical SMILES for potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate is CC(F)(F)c1ccncc1-c1cc(N)c2cnc(N)cc2c1.C[O-].N#CC1CC1.[K+].
What is the InChIKey of potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate?
The InChIKey is URTMCFCYZKFSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4.C4H5N.CH3O.K/c1-16(17,18)13-2-3-21-7-11(13)9-4-10-6-15(20)22-8-12(10)14(19)5-9;5-3-4-1-2-4;1-2;/h2-8H,19H2,1H3,(H2,20,22);4H,1-2H2;1H3;/q;;-1;+1.
What are the key properties of potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate?
potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate has a molecular weight of 437.54 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;cyclopropanecarbonitrile;6-[4-(1,1-difluoroethyl)-3-pyridinyl]isoquinoline-3,8-diamine;methanolate is sourced from PubChem (CID 142447969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).