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

C19H17FN4O2 — CID 140921563

IUPACtrans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C19H17FN4O2/c1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20/h2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25)/t12-,15-/m0/s1
InChIKeyDERWMSHBOHWISS-WFASDCNBSA-N
MW352.37 g/mol
LogP3.18
Rot. Bonds4

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

trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 140921563) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID140921563
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Nametrans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C19H17FN4O2/c1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20/h2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25)/t12-,15-/m0/s1
InChIKeyDERWMSHBOHWISS-WFASDCNBSA-N
XLogP3.18
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
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 trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 140921563) is trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is DERWMSHBOHWISS-WFASDCNBSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20/h2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25)/t12-,15-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 140921563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).