4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide

C25H27ClFN5O3S — CID 118054595

IUPAC4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClFN5O3S/c1-15(17-4-3-5-19(26)12-17)30-25(33)20-7-6-18(13-21(20)27)23-24(28)29-14-22(31-23)16-8-10-32(11-9-16)36(2,34)35/h3-7,12-16H,8-11H2,1-2H3,(H2,28,29)(H,30,33)/t15-/m1/s1
InChIKeyRFGWSPSLMXALDT-OAHLLOKOSA-N
MW532.04 g/mol
LogP4.15
Rot. Bonds6

About 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide

4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide (PubChem CID 118054595) has the molecular formula C25H27ClFN5O3S and a molecular weight of 532.04 g/mol. Its IUPAC name is 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
PubChem CID118054595
Molecular FormulaC25H27ClFN5O3S
Molecular Weight532.04 g/mol
Exact Mass531.15
IUPAC Name4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClFN5O3S/c1-15(17-4-3-5-19(26)12-17)30-25(33)20-7-6-18(13-21(20)27)23-24(28)29-14-22(31-23)16-8-10-32(11-9-16)36(2,34)35/h3-7,12-16H,8-11H2,1-2H3,(H2,28,29)(H,30,33)/t15-/m1/s1
InChIKeyRFGWSPSLMXALDT-OAHLLOKOSA-N
XLogP4.15
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(Trans-4-Aminocyclohexyl)methyl]-6-[2-Chloro-4-(6-Methylpyrazin-2-Yl)phenyl]-2-(Ethylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 90466181
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
N-[[2-[4-(3-chloropyridin-2-yl)piperazin-1-yl]-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67439430
N-[[2-[4-(3-chloropyridin-2-yl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67441528
(4-Aminopiperidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
CID 89762550
8-[(4-Aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CID 117833406
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 118045223
4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045258
4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045351
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045371
4-[3-amino-6-(cyclohexen-1-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045467
(S)-4-(3-amino-6-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yl)-N-(1-(3-chlorophenyl)-2-(methylamino)ethyl)-2-fluorobenzamide
CID 118045495

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide (CID 118054595) is 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide is C[C@@H](NC(=O)c1ccc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The InChIKey is RFGWSPSLMXALDT-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27ClFN5O3S/c1-15(17-4-3-5-19(26)12-17)30-25(33)20-7-6-18(13-21(20)27)23-24(28)29-14-22(31-23)16-8-10-32(11-9-16)36(2,34)35/h3-7,12-16H,8-11H2,1-2H3,(H2,28,29)(H,30,33)/t15-/m1/s1.
What are the key properties of 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide has a molecular weight of 532.04 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118054595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).