cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C20H20FN5O — CID 135342707

IUPACcis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C20H20FN5O/c1-2-12-14(7-24-9-18(12)23)10-3-11-5-19(25-8-15(11)17(22)4-10)26-20(27)13-6-16(13)21/h3-5,7-9,13,16H,2,6,22-23H2,1H3,(H,25,26,27)/t13-,16+/m1/s1
InChIKeyBUMZGPVIBMIPAT-CJNGLKHVSA-N
MW365.41 g/mol
LogP3.32
Rot. Bonds4

About cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 135342707) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID135342707
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C20H20FN5O/c1-2-12-14(7-24-9-18(12)23)10-3-11-5-19(25-8-15(11)17(22)4-10)26-20(27)13-6-16(13)21/h3-5,7-9,13,16H,2,6,22-23H2,1H3,(H,25,26,27)/t13-,16+/m1/s1
InChIKeyBUMZGPVIBMIPAT-CJNGLKHVSA-N
XLogP3.32
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 135342707) is cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is CCc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is BUMZGPVIBMIPAT-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-2-12-14(7-24-9-18(12)23)10-3-11-5-19(25-8-15(11)17(22)4-10)26-20(27)13-6-16(13)21/h3-5,7-9,13,16H,2,6,22-23H2,1H3,(H,25,26,27)/t13-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(5-amino-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 135342707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).