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

C19H17FN4O2 — CID 135343386

IUPACcis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESNc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12
InChIInChI=1S/C19H17FN4O2/c20-16-6-13(16)19(26)24-18-5-12-3-11(4-17(21)15(12)8-23-18)14-7-22-2-1-10(14)9-25/h1-5,7-8,13,16,25H,6,9,21H2,(H,23,24,26)/t13-,16+/m1/s1
InChIKeyYLXYXXGLWKXXIT-CJNGLKHVSA-N
MW352.37 g/mol
LogP2.67
Rot. Bonds4

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

cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 135343386) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID135343386
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESNc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12
InChIInChI=1S/C19H17FN4O2/c20-16-6-13(16)19(26)24-18-5-12-3-11(4-17(21)15(12)8-23-18)14-7-22-2-1-10(14)9-25/h1-5,7-8,13,16,25H,6,9,21H2,(H,23,24,26)/t13-,16+/m1/s1
InChIKeyYLXYXXGLWKXXIT-CJNGLKHVSA-N
XLogP2.67
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 135343386) is cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is Nc1cc(-c2cnccc2CO)cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc12.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is YLXYXXGLWKXXIT-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H17FN4O2/c20-16-6-13(16)19(26)24-18-5-12-3-11(4-17(21)15(12)8-23-18)14-7-22-2-1-10(14)9-25/h1-5,7-8,13,16,25H,6,9,21H2,(H,23,24,26)/t13-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 2.67, 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-[4-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 135343386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).