cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C20H17FN6O — CID 135343384

IUPACcis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F
InChIInChI=1S/C20H17FN6O/c1-9-14(6-25-8-16(9)23)13-2-10-4-17(26-7-15(10)19(24)18(13)21)27-20(28)12-3-11(12)5-22/h2,4,6-8,11-12H,3,23-24H2,1H3,(H,26,27,28)/t11-,12+/m0/s1
InChIKeyBUOBIYZKZKMNTK-NWDGAFQWSA-N
MW376.40 g/mol
LogP3.01
Rot. Bonds3

About cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135343384) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135343384
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F
InChIInChI=1S/C20H17FN6O/c1-9-14(6-25-8-16(9)23)13-2-10-4-17(26-7-15(10)19(24)18(13)21)27-20(28)12-3-11(12)5-22/h2,4,6-8,11-12H,3,23-24H2,1H3,(H,26,27,28)/t11-,12+/m0/s1
InChIKeyBUOBIYZKZKMNTK-NWDGAFQWSA-N
XLogP3.01
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
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-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135343384) is cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1c(N)cncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is BUOBIYZKZKMNTK-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-9-14(6-25-8-16(9)23)13-2-10-4-17(26-7-15(10)19(24)18(13)21)27-20(28)12-3-11(12)5-22/h2,4,6-8,11-12H,3,23-24H2,1H3,(H,26,27,28)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 376.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135343384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).