[1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride

C23H26ClFN6O3S — CID 118598454

IUPAC[1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride
SMILESCl.NC(=O)NC1CCN(S(=O)(=O)Cc2c(F)cccc2-c2ccc(-c3cnc(N)cn3)cc2)CC1
InChIInChI=1S/C23H25FN6O3S.ClH/c24-20-3-1-2-18(15-4-6-16(7-5-15)21-12-28-22(25)13-27-21)19(20)14-34(32,33)30-10-8-17(9-11-30)29-23(26)31;/h1-7,12-13,17H,8-11,14H2,(H2,25,28)(H3,26,29,31);1H
InChIKeyIWCCJHBXABCXAF-UHFFFAOYSA-N
MW521.02 g/mol
LogP2.92
Rot. Bonds6

About [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride

[1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 118598454) has the molecular formula C23H26ClFN6O3S and a molecular weight of 521.02 g/mol. Its IUPAC name is [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name[1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride
PubChem CID118598454
Molecular FormulaC23H26ClFN6O3S
Molecular Weight521.02 g/mol
Exact Mass520.15
IUPAC Name[1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride
SMILESCl.NC(=O)NC1CCN(S(=O)(=O)Cc2c(F)cccc2-c2ccc(-c3cnc(N)cn3)cc2)CC1
InChIInChI=1S/C23H25FN6O3S.ClH/c24-20-3-1-2-18(15-4-6-16(7-5-15)21-12-28-22(25)13-27-21)19(20)14-34(32,33)30-10-8-17(9-11-30)29-23(26)31;/h1-7,12-13,17H,8-11,14H2,(H2,25,28)(H3,26,29,31);1H
InChIKeyIWCCJHBXABCXAF-UHFFFAOYSA-N
XLogP2.92
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride with MolForge

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Related Compounds

[1-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]methylsulfonyl]piperidin-4-yl]urea
CID 90313760
5-[4-[2-(6-amino-3-pyridinyl)-3-fluorophenyl]phenyl]pyrazin-2-amine
CID 122525626
[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]urea
CID 71976361
tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632038
2-[4-[[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]sulfonyl]piperidin-1-yl]ethanol
CID 90329838
[1-[3-(5-aminopyrazin-2-yl)-2-fluoro-6-phenylphenyl]sulfonylpyrrolidin-2-yl]methanol
CID 118598448
[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]urea
CID 118272184
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
4-amino-N-(1-benzylsulfonylpiperidin-4-yl)butanamide;hydrochloride
CID 119330437
N-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]acetamide
CID 49458586
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92647044
[5-(5-aminopyrazin-2-yl)-2-(3-fluorophenyl)phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 118598430

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride?
The IUPAC name of [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride (CID 118598454) is [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride?
The canonical SMILES for [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride is Cl.NC(=O)NC1CCN(S(=O)(=O)Cc2c(F)cccc2-c2ccc(-c3cnc(N)cn3)cc2)CC1.
What is the InChIKey of [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride?
The InChIKey is IWCCJHBXABCXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S.ClH/c24-20-3-1-2-18(15-4-6-16(7-5-15)21-12-28-22(25)13-27-21)19(20)14-34(32,33)30-10-8-17(9-11-30)29-23(26)31;/h1-7,12-13,17H,8-11,14H2,(H2,25,28)(H3,26,29,31);1H.
What are the key properties of [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride?
[1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 521.02 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(5-aminopyrazin-2-yl)phenyl]-6-fluorophenyl]methylsulfonyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 118598454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).