N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide

C22H17FN4O — CID 140660102

IUPACN-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide
SMILESNc1c(NC(=O)c2cncc3ccccc23)ccnc1Cc1cccc(F)c1
InChIInChI=1S/C22H17FN4O/c23-16-6-3-4-14(10-16)11-20-21(24)19(8-9-26-20)27-22(28)18-13-25-12-15-5-1-2-7-17(15)18/h1-10,12-13H,11,24H2,(H,26,27,28)
InChIKeyRBJMWCWZQOCMSM-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.19
Rot. Bonds4

About N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide

N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide (PubChem CID 140660102) has the molecular formula C22H17FN4O and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide
PubChem CID140660102
Molecular FormulaC22H17FN4O
Molecular Weight372.40 g/mol
Exact Mass372.14
IUPAC NameN-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide
SMILESNc1c(NC(=O)c2cncc3ccccc23)ccnc1Cc1cccc(F)c1
InChIInChI=1S/C22H17FN4O/c23-16-6-3-4-14(10-16)11-20-21(24)19(8-9-26-20)27-22(28)18-13-25-12-15-5-1-2-7-17(15)18/h1-10,12-13H,11,24H2,(H,26,27,28)
InChIKeyRBJMWCWZQOCMSM-UHFFFAOYSA-N
XLogP4.19
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide (CID 140660102) is N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide is Nc1c(NC(=O)c2cncc3ccccc23)ccnc1Cc1cccc(F)c1.
What is the InChIKey of N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide?
The InChIKey is RBJMWCWZQOCMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O/c23-16-6-3-4-14(10-16)11-20-21(24)19(8-9-26-20)27-22(28)18-13-25-12-15-5-1-2-7-17(15)18/h1-10,12-13H,11,24H2,(H,26,27,28).
What are the key properties of N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide?
N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-[(3-fluorophenyl)methyl]-4-pyridinyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 140660102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).