[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid

C24H19FN6O3 — CID 138586296

IUPAC[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid
SMILESO=C(O)NC1CN(c2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)n2)C1
InChIInChI=1S/C24H19FN6O3/c25-18-5-3-14(4-6-18)23(32)30-21-8-17-7-15(1-2-16(17)9-27-21)20-10-26-11-22(29-20)31-12-19(13-31)28-24(33)34/h1-11,19,28H,12-13H2,(H,33,34)(H,27,30,32)
InChIKeyCQZQGJCFCSRBEL-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.54
Rot. Bonds5

About [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid

[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid (PubChem CID 138586296) has the molecular formula C24H19FN6O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid
PubChem CID138586296
Molecular FormulaC24H19FN6O3
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC Name[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid
SMILESO=C(O)NC1CN(c2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)n2)C1
InChIInChI=1S/C24H19FN6O3/c25-18-5-3-14(4-6-18)23(32)30-21-8-17-7-15(1-2-16(17)9-27-21)20-10-26-11-22(29-20)31-12-19(13-31)28-24(33)34/h1-11,19,28H,12-13H2,(H,33,34)(H,27,30,32)
InChIKeyCQZQGJCFCSRBEL-UHFFFAOYSA-N
XLogP3.54
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 138586265
4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
CID 142575557
4-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]benzamide
CID 155295664
N-[3-(5-amino-3-pyridinyl)-1,7-naphthyridin-6-yl]-4-fluorobenzamide
CID 138589953
4-fluoro-N-[4-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-2-pyridinyl]benzamide
CID 175939067
4-fluoro-N-[2-[5-(piperidin-4-ylamino)-3-pyridinyl]-1,6-naphthyridin-7-yl]benzamide
CID 138590307
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-methylbenzamide
CID 160845626
4-fluoro-N-[2-[6-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazin-2-yl]-1,6-naphthyridin-7-yl]benzamide
CID 138589444
(1R,4R)-5-methyl-N-(6-pyrazin-2-ylisoquinolin-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 138606111
4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide
CID 138588765
N-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]cyclobutanecarboxamide
CID 138586342
N-[7-[6-(azetidin-3-yloxy)pyrazin-2-yl]quinazolin-2-yl]-4-fluorobenzamide
CID 138587570

Frequently Asked Questions

What is the IUPAC name of [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid?
The IUPAC name of [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid (CID 138586296) is [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid?
The canonical SMILES for [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid is O=C(O)NC1CN(c2cncc(-c3ccc4cnc(NC(=O)c5ccc(F)cc5)cc4c3)n2)C1.
What is the InChIKey of [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid?
The InChIKey is CQZQGJCFCSRBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3/c25-18-5-3-14(4-6-18)23(32)30-21-8-17-7-15(1-2-16(17)9-27-21)20-10-26-11-22(29-20)31-12-19(13-31)28-24(33)34/h1-11,19,28H,12-13H2,(H,33,34)(H,27,30,32).
What are the key properties of [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid?
[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid has a molecular weight of 458.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid is sourced from PubChem (CID 138586296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).