[1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

C23H19F2N5O — CID 118669712

IUPAC[1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(-c3cn[nH]c3)cc2)c2cc(C(=O)N3CCC(F)(F)C3)ccc12
InChIInChI=1S/C23H19F2N5O/c24-23(25)7-8-30(13-23)22(31)16-5-6-18-19(9-16)20(12-27-21(18)26)15-3-1-14(2-4-15)17-10-28-29-11-17/h1-6,9-12H,7-8,13H2,(H2,26,27)(H,28,29)
InChIKeyNWKXTTXHUBVCCS-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.36
Rot. Bonds3

About [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

[1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 118669712) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID118669712
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name[1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESNc1ncc(-c2ccc(-c3cn[nH]c3)cc2)c2cc(C(=O)N3CCC(F)(F)C3)ccc12
InChIInChI=1S/C23H19F2N5O/c24-23(25)7-8-30(13-23)22(31)16-5-6-18-19(9-16)20(12-27-21(18)26)15-3-1-14(2-4-15)17-10-28-29-11-17/h1-6,9-12H,7-8,13H2,(H2,26,27)(H,28,29)
InChIKeyNWKXTTXHUBVCCS-UHFFFAOYSA-N
XLogP4.36
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 118669712) is [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is Nc1ncc(-c2ccc(-c3cn[nH]c3)cc2)c2cc(C(=O)N3CCC(F)(F)C3)ccc12.
What is the InChIKey of [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is NWKXTTXHUBVCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c24-23(25)7-8-30(13-23)22(31)16-5-6-18-19(9-16)20(12-27-21(18)26)15-3-1-14(2-4-15)17-10-28-29-11-17/h1-6,9-12H,7-8,13H2,(H2,26,27)(H,28,29).
What are the key properties of [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 419.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 118669712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).