4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide

C25H22F2N6O — CID 142575557

IUPAC4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cncc(NC4CCNC[C@@H]4F)n3)ccc2cn1)c1ccc(F)cc1
InChIInChI=1S/C25H22F2N6O/c26-19-5-3-15(4-6-19)25(34)33-23-10-18-9-16(1-2-17(18)11-30-23)22-13-29-14-24(32-22)31-21-7-8-28-12-20(21)27/h1-6,9-11,13-14,20-21,28H,7-8,12H2,(H,31,32)(H,30,33,34)/t20-,21?/m0/s1
InChIKeyKVIZRQMHKVORKU-BGERDNNASA-N
MW460.49 g/mol
LogP4.20
Rot. Bonds5

About 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide

4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide (PubChem CID 142575557) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
PubChem CID142575557
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cncc(NC4CCNC[C@@H]4F)n3)ccc2cn1)c1ccc(F)cc1
InChIInChI=1S/C25H22F2N6O/c26-19-5-3-15(4-6-19)25(34)33-23-10-18-9-16(1-2-17(18)11-30-23)22-13-29-14-24(32-22)31-21-7-8-28-12-20(21)27/h1-6,9-11,13-14,20-21,28H,7-8,12H2,(H,31,32)(H,30,33,34)/t20-,21?/m0/s1
InChIKeyKVIZRQMHKVORKU-BGERDNNASA-N
XLogP4.20
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide with MolForge

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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
1-(4-fluorophenyl)-2-[6-[6-[[(3S,4S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]cinnolin-3-yl]ethanone
CID 157424456
N-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]cyclobutanecarboxamide
CID 138586342
[1-[6-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]pyrazin-2-yl]azetidin-3-yl]carbamic acid
CID 138586296
4-fluoro-N-[2-[5-(piperidin-4-ylamino)-3-pyridinyl]-1,6-naphthyridin-7-yl]benzamide
CID 138590307
4-fluoro-N-[6-[6-[(3-fluoroazetidin-3-yl)methylamino]pyrazin-2-yl]cinnolin-3-yl]benzamide
CID 138588765
4-fluoro-N-[2-[6-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazin-2-yl]-1,6-naphthyridin-7-yl]benzamide
CID 138589444
N-[3-(5-amino-3-pyridinyl)-1,7-naphthyridin-6-yl]-4-fluorobenzamide
CID 138589953
N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]-4-piperidin-3-yloxybenzamide
CID 139362921
N-[7-[6-(azetidin-3-yloxy)pyrazin-2-yl]quinazolin-2-yl]-4-fluorobenzamide
CID 138587570
3-ethenyl-1,1-difluorocyclobutane;N-methyl-6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575321
6-(4-chlorophenyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2-pyridin-3-ylpyrimidin-4-amine
CID 156866075

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide (CID 142575557) is 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide is O=C(Nc1cc2cc(-c3cncc(NC4CCNC[C@@H]4F)n3)ccc2cn1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The InChIKey is KVIZRQMHKVORKU-BGERDNNASA-N. The full InChI is InChI=1S/C25H22F2N6O/c26-19-5-3-15(4-6-19)25(34)33-23-10-18-9-16(1-2-17(18)11-30-23)22-13-29-14-24(32-22)31-21-7-8-28-12-20(21)27/h1-6,9-11,13-14,20-21,28H,7-8,12H2,(H,31,32)(H,30,33,34)/t20-,21?/m0/s1.
What are the key properties of 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide?
4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide has a molecular weight of 460.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[6-[[(3S)-3-fluoropiperidin-4-yl]amino]pyrazin-2-yl]isoquinolin-3-yl]benzamide is sourced from PubChem (CID 142575557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).