6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one

C21H20ClFN6O — CID 151962772

IUPAC6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one
SMILESCn1ccc2c(Cl)c(-c3c[nH]c4nc(N5CCC(N)[C@H](F)C5)cnc34)ccc2c1=O
InChIInChI=1S/C21H20ClFN6O/c1-28-6-4-12-13(21(28)30)3-2-11(18(12)22)14-8-26-20-19(14)25-9-17(27-20)29-7-5-16(24)15(23)10-29/h2-4,6,8-9,15-16H,5,7,10,24H2,1H3,(H,26,27)/t15-,16?/m1/s1
InChIKeyTYZYMCKFZDHNRV-AAFJCEBUSA-N
MW426.88 g/mol
LogP3.01
Rot. Bonds2

About 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one

6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one (PubChem CID 151962772) has the molecular formula C21H20ClFN6O and a molecular weight of 426.88 g/mol. Its IUPAC name is 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one
PubChem CID151962772
Molecular FormulaC21H20ClFN6O
Molecular Weight426.88 g/mol
Exact Mass426.14
IUPAC Name6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one
SMILESCn1ccc2c(Cl)c(-c3c[nH]c4nc(N5CCC(N)[C@H](F)C5)cnc34)ccc2c1=O
InChIInChI=1S/C21H20ClFN6O/c1-28-6-4-12-13(21(28)30)3-2-11(18(12)22)14-8-26-20-19(14)25-9-17(27-20)29-7-5-16(24)15(23)10-29/h2-4,6,8-9,15-16H,5,7,10,24H2,1H3,(H,26,27)/t15-,16?/m1/s1
InChIKeyTYZYMCKFZDHNRV-AAFJCEBUSA-N
XLogP3.01
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one with MolForge

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Related Compounds

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AP-24226
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N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one?
The IUPAC name of 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one (CID 151962772) is 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one is Cn1ccc2c(Cl)c(-c3c[nH]c4nc(N5CCC(N)[C@H](F)C5)cnc34)ccc2c1=O.
What is the InChIKey of 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one?
The InChIKey is TYZYMCKFZDHNRV-AAFJCEBUSA-N. The full InChI is InChI=1S/C21H20ClFN6O/c1-28-6-4-12-13(21(28)30)3-2-11(18(12)22)14-8-26-20-19(14)25-9-17(27-20)29-7-5-16(24)15(23)10-29/h2-4,6,8-9,15-16H,5,7,10,24H2,1H3,(H,26,27)/t15-,16?/m1/s1.
What are the key properties of 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one?
6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one has a molecular weight of 426.88 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-5-chloro-2-methylisoquinolin-1-one is sourced from PubChem (CID 151962772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).