cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H19F2N5O2 — CID 140921410

IUPACcis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C22H19F2N5O2/c1-2-11-7-20(31-22(23)24)28-9-16(11)12-3-13-6-19(27-10-17(13)18(26)5-12)29-21(30)15-4-14(15)8-25/h3,5-7,9-10,14-15,22H,2,4,26H2,1H3,(H,27,29,30)/t14-,15+/m1/s1
InChIKeyYTMAGLFSFVTZFH-CABCVRRESA-N
MW423.42 g/mol
LogP4.14
Rot. Bonds6

About cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921410) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921410
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C22H19F2N5O2/c1-2-11-7-20(31-22(23)24)28-9-16(11)12-3-13-6-19(27-10-17(13)18(26)5-12)29-21(30)15-4-14(15)8-25/h3,5-7,9-10,14-15,22H,2,4,26H2,1H3,(H,27,29,30)/t14-,15+/m1/s1
InChIKeyYTMAGLFSFVTZFH-CABCVRRESA-N
XLogP4.14
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.14
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 cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921410) is cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is YTMAGLFSFVTZFH-CABCVRRESA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-2-11-7-20(31-22(23)24)28-9-16(11)12-3-13-6-19(27-10-17(13)18(26)5-12)29-21(30)15-4-14(15)8-25/h3,5-7,9-10,14-15,22H,2,4,26H2,1H3,(H,27,29,30)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).